COL ICSD Collection Code 26 DATE Recorded Aug 6, 1986; updated Aug 6, 1986 NAME SODIUM DIHYDROGENSILICATE HEPTAHYDRATE FORM Na2 (H2 Si O4) (H2 O)7 = H16 Na2 O11 Si TITL Sodium silicate hydrates. V. The crystal structure of Na2 O Si O2 (H2 O) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 705-710 AUT Dent Glasser L S, Jamieson˙P˙B CELL a=8.960 b=13.540 c=9.990 à=90.0 á=119.6 ç=90.0 V=1053.8 D=1.67 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP120 ANX AB2X11 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 4e 0.3447 0.2372 0.2618 Na 2 1.000 4e 0.3443 0.0742 0.9893 Si 1 4.000 4e 0.7073 -0.0779 0.5014 O 1 -2.000 4e 0.6502 0.032 0.4397 O 2 -2.000 4e 0.7905 0.1392 0.4168 OH1 3 -2.000 4e 0.8496 0.0751 0.6916 OH1 4 -2.000 4e 0.5447 0.1394 0.4926 OH2 5 -2.000 4e 0.1594 0.2093 0.8458 OH2 6 -2.000 4e 0.5025 0.0783 0.8552 OH2 7 -2.000 4e 0.1909 0.0884 0.1317 OH2 8 -2.000 4e 0.1366 0.1692 0.5434 OH2 9 -2.000 4e 0.5205 0.1992 0.1532 OH2 10 -2.000 4e 0.8531 0.0442 0.2052 OH2 11 -2.000 4e 0.8382 0.1619 0.9487 H 1 1.000 4e 0.92 0.05 0.71 H 2 1.000 4e 0.46 0.1 0.49 H 3 1.000 4e 0.08 0.16 0.79 H 4 1.000 4e 0.15 0.26 0.92 H 5 1.000 4e 0.46 0.03 0.76 H 6 1.000 4e 0.63 0.08 0.89 H 7 1.000 4e 0.2 0.03 0.13 H 8 1.000 4e 0.13 0.08 0.07 H 9 1.000 4e 0.21 0.11 0.55 H 10 1.000 4e 0.04 0.16 0.51 H 11 1.000 4e 0.64 0.17 0.25 H 12 1.000 4e 0.52 0.26 0.13 H 13 1.000 4e 0.83 0.08 0.27 H 14 1.000 4e 0.85 0.11 0.15 H 15 1.000 4e 0.82 0.23 0.95 H 16 1.000 4e 0.84 0.13 0.87 WYCK e14 ITF Na 1 B=2.77 ITF Na 2 B=2.61 ITF Si 1 B=1.5 ITF O 1 B=2.4 ITF O 2 B=2. ITF O 3 B=2. ITF O 4 B=1.9 ITF O 5 B=2.6 ITF O 6 B=2.4 ITF O 7 B=3.2 ITF O 8 B=2.4 ITF O 9 B=2.1 ITF O 10 B=2.5 ITF O 11 B=2.6 ITF H 1 B=2.8 ITF H 2 B=2.8 ITF H 3 B=2.8 ITF H 4 B=2.8 ITF H 5 B=2.8 ITF H 6 B=2.8 ITF H 7 B=2.8 ITF H 8 B=2.8 ITF H 9 B=2.8 ITF H 10 B=2.8 ITF H 11 B=2.8 ITF H 12 B=2.8 ITF H 13 B=2.8 ITF H 14 B=2.8 ITF H 15 B=2.8 ITF H 16 B=2.8 RVAL 0.071 TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 4396 DATE Recorded Aug 6, 1986; updated Jul 1, 1993 NAME Sodium silicate hydrate * MINR Barrerite - from Capo Pula FORM Na9.76 Si72 O148.88 (H2 O)53.68 = H107.36 Na9.76 O202.56 Si72 FORM (Ca1.68 Mg0.34 Na10.9 K2.12)15.04 ((Al16.38 Fe0.02)16.40 Si55.44 O144) (H2 O)51.56 TITL The crystal structure of barrerite REF Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) BUFCA 98 (1975) 331-340 AUT Galli E, Alberti˙A CELL a=13.643 b=18.200 c=17.842 à=90.0 á=90.0 ç=90.0 V=4430.2 Z=1 SGR A m m a (63) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oA392 ANX A10B72X203 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 4c 1/4 0. 0.0417 0.52(2) Na 2 1.000 4c 1/4 0. 0.4558 0.44(2) Na 3 1.000 16h 0.0482 0.0624 0.0446 0.10(2) Na 4 1.000 16h 0.0369 0.0634 0.4792 0.18(3) Na 5 1.000 8f 0.1611 0. 0.2386 0.18(2) Si 1 4.000 16h 0.1356 0.3037 0.1248 Si 2 4.000 16h 0.1363 0.3122 0.3724 Si 3 4.000 16h 0.0512 0.411 0.2433 Si 4 4.000 16h 0.1386 0.1846 0.2541 Si 5 4.000 8e 0. 0.2399 0. O 1 -2.000 16h 0.0699 0.2937 0.0495 O 2 -2.000 16h 0.0664 0.3136 0.4475 O 3 -2.000 16h 0.1195 0.2338 0.1806 O 4 -2.000 16h 0.1247 0.2331 0.3299 O 5 -2.000 16h 0.1062 0.3806 0.1677 O 6 -2.000 16h 0.106 0.381 0.3188 O 7 -2.000 8g 1/4 0.3104 0.0971 O 8 -2.000 8g 1/4 0.3219 0.4007 O 9 -2.000 16h 0.0656 0.1142 0.255 O 10 -2.000 8f 0.0546 1/2 0.2435 O 11 -2.000 8g 1/4 0.1508 0.254 OH2 12 -2.000 16h 0.1911 0.116 0.0519 0.49(3) OH2 13 -2.000 16h 0.0894 0.0824 0.4356 0.41(2) OH2 14 -2.000 8g 1/4 0.1259 0.0557 0.32(4) OH2 15 -2.000 8g 1/4 0.1313 0.4421 0.91(2) OH2 16 -2.000 8f 0.175 0. 0.1764 0.38(3) OH2 17 -2.000 8f 0.2177 0. 0.3221 0.46(2) OH2 18 -2.000 8f 0.0915 0. 0.1217 0.5 OH2 19 -2.000 8f 0.1479 0. 0.3869 0.5 OH2 20 -2.000 8f 0.2174 1/2 0.0917 0.20(2) OH2 21 -2.000 8f 0.1966 1/2 0.4154 0.42(2) OH2 22 -2.000 8f 0.1251 1/2 0.0607 0.83(4) OH2 23 -2.000 8f 0.0814 1/2 0.4349 0.50(3) OH2 24 -2.000 4c 1/4 1/2 0.1615 0.5 OH2 25 -2.000 4c 1/4 1/2 0.3615 0.5 H 1 1.000 16h107 Atoms not located in Unit Cell WYCK h15 g5 f10 e c4 ITF O 12 B=10.3(3) ITF O 13 B=8.1(2) ITF O 14 B=2.3(4) ITF O 15 B=9.3(2) ITF O 16 B=7.4(3) ITF O 17 B=6.0(2) ITF O 18 B=13.7(2) ITF O 19 B=14.2(2) ITF O 20 B=2.9(2) ITF O 21 B=8.0(2) ITF O 22 B=8.1(4) ITF O 23 B=11.4(3) ITF O 24 B=19.9(3) ITF O 25 B=1.2(3) ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Na 1 0.0243 0.0044 0.0049 0.0000 0.0000 0.0000 Na 2 0.0135 0.0001 0.0010 0.0000 0.0000 0.0000 Na 3 0.0218 0.0010 0.0168 0.0010 0.0114 -0.0007 Na 4 0.0206 0.0193 0.0109 -0.0080 0.0028 -0.0086 Na 5 0.0276 0.0049 0.0157 0.0000 0.0076 0.0000 Si 1 0.0013 0.0009 0.0011 0.0001 -0.0001 0.0000 Si 2 0.0012 0.0011 0.0010 0.0000 0.0001 0.0000 Si 3 0.0016 0.0006 0.0013 -0.0001 -0.0001 0.0001 Si 4 0.0011 0.0008 0.0010 -0.0001 0.0000 0.0000 Si 5 0.0011 0.0015 0.0011 0.0000 0.0000 0.0000 O 1 0.0035 0.0023 0.0023 -0.0011 -0.0009 0.0004 O 2 0.0030 0.0021 0.0025 -0.0008 0.0015 -0.0006 O 3 0.0042 0.0022 0.0022 -0.0003 -0.0004 0.0012 O 4 0.0029 0.0018 0.0019 -0.0002 0.0004 -0.0005 O 5 0.0048 0.0017 0.0028 0.0000 0.0018 -0.0006 O 6 0.0043 0.0019 0.0026 0.0001 -0.0005 0.0005 O 7 0.0015 0.0031 0.0024 0.0000 0.0000 0.0000 O 8 0.0026 0.0021 0.0015 0.0000 0.0000 0.0000 O 9 0.0021 0.0015 0.0032 -0.0005 -0.0005 0.0003 O 10 0.0047 0.0008 0.0030 0.0000 -0.0001 0.0000 O 11 0.0018 0.0017 0.0022 0.0000 0.0000 -0.0003 RVAL 0.067 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 9171 DATE Recorded Aug 6, 1986; updated Aug 6, 1986 NAME Sodium silicate hexahydrate * FORM Na2 Si O3 (H2 O)6 = H12 Na2 O9 Si TITL Sodium Silicate Hydrates. IV. Location of Hydrogen Atoms in (Na2 O) (Si O2) (H2 O)6 by Neutron Diffraction REF Acta Crystallographica B (24,1968-38,1982) ACBCA 27 (1971) 2269-2275 AUT Williams P P, Dent Glasser˙L˙S CELL a=11.430 b=5.960 c=6.340 à=90.0 á=102.1 ç=90.0 V=422.3 Z=2 SGR P 1 21 1 (4) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mP48 ANX AB2X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 2a 0.1271 0.0156 0.208 Na 1 1.000 2a 0.3836 0.462 0.926 Na 2 1.000 2a 0.1274 0.503 0.57 O 1 -2.000 2a 0.2634 0.991 0.3328 O 2 -2.000 2a 0.101 0.987 -0.0468 O 3 -2.000 2a 0.0453 0.818 0.3062 O 4 -2.000 2a 0.0787 0.266 0.274 O 5 -2.000 2a 0.2711 0.143 0.744 O 6 -2.000 2a 0.4143 0.32 0.296 O 7 -2.000 2a 0.3394 0.63 0.559 O 8 -2.000 2a 0.4179 0.851 0.0585 O 9 -2.000 2a 0.1852 0.557 0.948 H 1 1.000 2a -0.0048 0.721 0.207 H 2 1.000 2a 0.0125 0.337 0.189 H 3 1.000 2a 0.209 0.087 0.809 H 4 1.000 2a 0.268 0.087 0.607 H 5 1.000 2a 0.361 0.19 0.314 H 6 1.000 2a 0.493 0.258 0.344 H 7 1.000 2a 0.366 0.525 0.467 H 8 1.000 2a 0.312 0.758 0.477 H 9 1.000 2a 0.378 0.946 0.933 H 10 1.000 2a 0.37 0.88 0.156 H 11 1.000 2a 0.156 0.481 0.047 H 12 1.000 2a 0.1617 0.712 0.962 WYCK a12 ITF Si 1 B=1.1 ITF Na 1 B=1.7 ITF Na 2 B=1.9 ITF O 1 B=1.3 ITF O 2 B=1.6 ITF O 3 B=1.6 ITF O 4 B=1.9 ITF O 5 B=1.8 ITF O 6 B=1.8 ITF O 7 B=1.8 ITF O 8 B=1.8 ITF O 9 B=1.8 ITF H 1 B=2.6 ITF H 2 B=2.3 ITF H 3 B=3.1 ITF H 4 B=2.9 ITF H 5 B=2.9 ITF H 6 B=2.9 ITF H 7 B=3.1 ITF H 8 B=1.9 ITF H 9 B=3.2 ITF H 10 B=3.1 ITF H 11 B=4.1 ITF H 12 B=2.7 REM NDS (neutron diffraction from a single crystal) RVAL 0.056 COL ICSD Collection Code 10145 DATE Recorded Jan 1, 1980; updated Jul 5, 1985 NAME Natrium silicate hydrate * MINR Clinoptilolite - from a Melaphyre from the Alpe di Siusi, Bolzano, Italy MINR Zeolite FORM Na4.12 Si36 O72 (H2 O)23.12 = H46.24 Na4.12 O95.12 Si36 FORM (Si28.42 Al7.43) (Ca0.931 Na2.282 K0.705 Ba0.041 Sr0.095 Mg0.066) O72 (H2 O)23.12 TITL The crystal structure of two clinoptilolites REF Tschermaks Mineralogische und Petrographische Mitteilungen (-1978) MPMTA 22 (1975) 25-37 AUT Alberti A CELL a=17.641 b=18.031 c=7.402 à=90.0 á=116.4 ç=90.0 V=2108.4 Z=1 SGR C 1 2/m 1 (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC181 ANX A4B36X95 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 8j 0.1789 0.1711 0.0961 Si 2 4.000 8j 0.2143 0.4102 0.5039 Si 3 4.000 8j 0.2076 0.1912 0.7144 Si 4 4.000 8j 0.0656 0.3002 0.413 Si 5 4.000 4g 0. 0.217 0. O 1 -2.000 4i 0.2001 1/2 0.4622 O 2 -2.000 8j 0.2307 0.1219 0.6131 O 3 -2.000 8j 0.1836 0.1568 0.8858 O 4 -2.000 8j 0.2342 0.1081 0.2495 O 5 -2.000 4h 0. 0.3259 1/2 O 6 -2.000 8j 0.0808 0.1627 0.0586 O 7 -2.000 8j 0.1275 0.2349 0.5485 O 8 -2.000 8j 0.0115 0.2699 0.1851 O 9 -2.000 8j 0.212 0.2523 0.1836 O 10 -2.000 8j 0.1172 0.3723 0.4067 Na 1 1.000 4i 0.1475 0. 0.6648 0.54(1) Na 2 1.000 4i 0.04 1/2 0.2215 0.44(1) Na 3 1.000 2a 0. 0. 0. 0.10(3) OH2 11 -2.000 4i 0.235 1/2 0.0293 OH2 12 -2.000 4i 0.0826 0. 0.8341 0.61(4) OH2 13 -2.000 8j 0.0786 0.4165 0.9686 OH2 14 -2.000 2d 0. 1/2 1/2 OH2 15 -2.000 8j 0.0155 0.0962 0.4572 0.52(3) OH2 16 -2.000 4i 0.0833 0. 0.2558 0.63(3) H 1 1.000 8j 46 Atoms not located in Unit Cell WYCK j14 i6 h g d a ITF Na 3 B=28.6(3) ITF O 11 B=3.1(3) ITF O 12 B=20.3(4) ITF O 13 B=9.1(4) ITF O 14 B=6.9(4) ITF O 15 B=21.2(3) ITF O 16 B=9.8(3) ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Si 1 0.0006 0.0013 0.0048 0.0001 0.0009 0.0003 Si 2 0.0010 0.0009 0.0063 0.0000 0.0011 0.0001 Si 3 0.0009 0.0011 0.0046 0.0001 0.0010 0.0001 Si 4 0.0007 0.0012 0.0046 0.0000 0.0008 -0.0004 Si 5 0.0007 0.0012 0.0047 0.0000 0.0007 0.0000 O 1 0.0028 0.0016 0.0109 0.0000 0.0018 0.0000 O 2 0.0022 0.0021 0.0144 -0.0002 0.0038 -0.0018 O 3 0.0037 0.0020 0.0093 -0.0003 0.0047 -0.0002 O 4 0.0022 0.0015 0.0108 0.0005 0.0019 0.0015 O 5 0.0027 0.0021 0.0162 0.0000 0.0053 0.0000 O 6 0.0009 0.0015 0.0147 0.0002 0.0018 0.0002 O 7 0.0022 0.0026 0.0160 0.0010 0.0009 0.0024 O 8 0.0025 0.0027 0.0099 0.0001 0.0016 -0.0021 O 9 0.0016 0.0018 0.0143 -0.0006 0.0018 -0.0009 O 10 0.0021 0.0015 0.0150 -0.0003 0.0027 -0.0004 Na 1 0.0085 0.0027 0.0224 0.0000 0.0048 0.0000 Na 2 0.0011 0.0021 0.0226 0.0000 -0.0026 0.0000 RVAL 0.057 TEST Deviation of the charge sum from zero tolerable. (Code 22) TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 14331 DATE Recorded Aug 6, 1986; updated Aug 6, 1986 NAME Sodium dihydrogensilicate tetrahydrate FORM Na2 H2 Si O4 (H2 O)4 = H10 Na2 O8 Si TITL Die Struktur von Na2 H2 Si O4 (H2 O)4 REF Acta Crystallographica (1,1948-23,1967) ACCRA 21 (1966) 583-589 AUT Jost K H, Hilmer˙W CELL a=7.960 b=9.610 c=6.670 à=70.1 á=104.3 ç=122.5 V=403.3 D=1.75 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP42 ANX AB2X8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 2i 0.2689 0.2336 0.9697 Na 1 1.000 2i 0.6091 0.1511 0.1862 Na 2 1.000 2i 0.6508 0.3386 0.6309 OH1 1 -2.000 2i 0.2623 0.0793 0.1694 OH1 2 -2.000 2i 0.209 0.3565 0.011 OH1 3 -2.000 2i 0.1275 0.1512 0.7595 OH1 4 -2.000 2i 0.4935 0.3447 0.8858 OH2 5 -2.000 2i 0.7904 0.3889 0.3309 OH2 6 -2.000 2i 0.1327 0.3729 0.366 OH2 7 -2.000 2i 0.3523 0.0789 0.5841 OH2 8 -2.000 2i 0.7899 0.196 0.9229 H 1 1.000 2i 20 Atoms not located in Unit Cell WYCK i11 ITF Si 1 B=0.85(4) ITF Na 1 B=1.59(4) ITF Na 2 B=1.59(4) ITF O 1 B=1.07(4) ITF O 2 B=1.07(4) ITF O 3 B=1.07(4) ITF O 4 B=1.07(4) ITF O 5 B=1.22(4) ITF O 6 B=1.22(4) ITF O 7 B=1.22(4) ITF O 8 B=1.22(4) RVAL 0.105 COL ICSD Collection Code 14381 DATE Recorded Aug 6, 1986; updated Aug 6, 1986 NAME Sodium dihydrogensilicate octahydrate FORM Na2 H2 Si O4 (H2 O)8 = H18 Na2 O12 Si TITL Sodium Silicate Hydrates. II. The Crystal Structure of Na2 O (Si O2) (H2 O)9 REF Acta Crystallographica (1,1948-23,1967) ACCRA 20 (1966) 688-693 AUT Jamieson P B, Dent Glasser˙L˙S CELL a=11.740 b=17.030 c=11.600 à=90.0 á=90.0 ç=90.0 V=2319.2 Z=8 SGR I b c a (73) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oI264 ANX AB2X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 8c 0.3734 0. 1/4 Na 1 1.000 16f 0.1239 0.1822 0.4111 O 1 -2.000 16f 0.2876 0.056 0.1695 O 2 -2.000 16f 0.4444 0.0564 0.3323 O 3 -2.000 16f 0.1197 0.0365 0.4349 O 4 -2.000 16f 0.1078 0.1607 0.2029 O 5 -2.000 16f 0.4142 0.1774 0.0548 O 6 -2.000 16f 0.3272 0.1894 0.3848 H 1 1.000 16f144 Atoms not located in Unit Cell WYCK f7 c ITF Si 1 B=0.81 ITF Na 1 B=2. ITF O 1 B=1.1 ITF O 2 B=1.2 ITF O 3 B=1.5 ITF O 4 B=1.3 ITF O 5 B=1.5 ITF O 6 B=1.6 RVAL 0.157 COL ICSD Collection Code 15360 DATE Recorded Jan 1, 1980 NAME Sodium dihydrogensilicate pentahydrate FORM Na2 H2 Si O4 (H2 O)5 = H12 Na2 O9 Si TITL Sodium silicate hydrates. III. The crystal structure of Na2 O Si O2 (H2 O)6 and of the isostructural Na2 O Ge O2 (H2 O)6 REF Acta Crystallographica (1,1948-23,1967) ACCRA 22 (1967) 507-522 AUT Jamieson P B, Dent Glasser˙L˙S CELL a=11.570 b=5.960 c=6.390 à=90.0 á=102.1 ç=90.0 V=430.8 Z=2 SGR P 1 21 1 (4) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mP48 ANX AB2X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 2a 0.1258 0.0143 0.209 Na 1 1.000 2a 0.3828 0.4619 0.9264 Na 2 1.000 2a 0.1265 0.4986 0.5352 O 1 -2.000 2a 0.2638 0.988 0.3362 O 2 -2.000 2a 0.1017 0.988 0.951 O 3 -2.000 2a 0.0482 0.812 0.312 O 4 -2.000 2a 0.0807 0.26 0.279 O 5 -2.000 2a 0.273 0.144 0.745 O 6 -2.000 2a 0.413 0.32 0.301 O 7 -2.000 2a 0.3383 0.633 0.562 O 8 -2.000 2a 0.419 0.853 0.058 O 9 -2.000 2a 0.1841 0.552 0.944 H 1 1.000 2a 24 Atoms not located in Unit Cell WYCK a12 ITF Si 1 B=1.29 ITF Na 1 B=2.1 ITF Na 2 B=2.4 ITF O 1 B=1.4 ITF O 2 B=1.4 ITF O 3 B=1.5 ITF O 4 B=1.7 ITF O 5 B=2.3 ITF O 6 B=2.3 ITF O 7 B=2.5 ITF O 8 B=2.2 ITF O 9 B=2.2 RVAL 0.111 COL ICSD Collection Code 17057 DATE Recorded Dec 31, 1982 NAME Sodium hydrate * MINR Makatite FORM Na2 Si4 O8 (O H)2 (H2 O)4 = H10 Na2 O14 Si4 TITL Crystal structure of synthetic Makatite Na2 Si4 O8 (O H)2 (H2 O)4 REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 159 (1982) 203-210 AUT Annehed H, Faelth˙L, Lincoln˙F˙J CELL a=7.388 b=18.094 c=9.523 à=90.0 á=90.6 ç=90.0 V=1273.0 D=2.03 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP120 ANX AB2X7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 4e 0.2822 0.2143 0.1876 Si 2 4.000 4e 0.6997 0.2182 0.1748 Si 3 4.000 4e 0.7776 0.3388 0.3891 Si 4 4.000 4e 0.2001 0.3349 0.399 O 1 -2.000 4e 0.2421 0.2241 0.0224 O 2 -2.000 4e 0.2476 0.2971 0.2507 O 3 -2.000 4e 0.4931 0.1951 0.205 O 4 -2.000 4e 0.7307 0.2232 0.0064 O 5 -2.000 4e 0.7429 0.3001 0.2358 O 6 -2.000 4e 0.9902 0.3597 0.3992 O 7 -2.000 4e 0.1619 0.1517 0.2585 O 8 -2.000 4e 0.824 0.1546 0.2444 O 9 -2.000 4e 0.6662 0.4126 0.4075 OH1 10 -2.000 4e 0.3175 0.4083 0.4202 OH1 11 -2.000 4e 0.7506 0.4108 0.0029 OH2 12 -2.000 4e 0.245 0.408 0.0187 OH2 13 -2.000 4e 0.0296 0.0123 0.2336 OH2 14 -2.000 4e 0.4714 0.024 0.2529 Na 1 1.000 2d 1/2 1/2 0. Na 2 1.000 2c 0. 1/2 0. Na 3 1.000 4e 0.7478 0.0324 0.1285 H 1 1.000 4e 40 Atoms not located in Unit Cell WYCK e19 d c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Si 1 0.0039 0.0007 0.0029 -0.0002 0.0010 -0.0003 Si 2 0.0037 0.0008 0.0038 -0.0001 0.0010 -0.0001 Si 3 0.0039 0.0006 0.0025 -0.0001 0.0008 -0.0001 Si 4 0.0044 0.0006 0.0034 0.0002 0.0010 0.0000 O 1 0.0117 0.0012 0.0030 -0.0001 0.0011 0.0003 O 2 0.0072 0.0008 0.0043 0.0001 0.0002 -0.0003 O 3 0.0042 0.0010 0.0062 0.0003 0.0014 0.0002 O 4 0.0110 0.0011 0.0025 -0.0007 0.0038 -0.0004 O 5 0.0090 0.0004 0.0024 -0.0006 0.0009 0.0000 O 6 0.0037 0.0016 0.0037 -0.0003 -0.0013 0.0004 O 7 0.0040 0.0018 0.0058 -0.0001 0.0008 0.0008 O 8 0.0058 0.0011 0.0057 0.0004 0.0019 0.0002 O 9 0.0047 0.0006 0.0056 0.0001 0.0001 -0.0004 O 10 0.0018 0.0007 0.0081 -0.0011 -0.0012 0.0001 O 11 0.0076 0.0012 0.0069 0.0005 0.0001 0.0003 O 12 0.0117 0.0014 0.0047 0.0010 -0.0002 -0.0008 O 13 0.0148 0.0012 0.0070 0.0008 -0.0040 -0.0001 O 14 0.0134 0.0017 0.0038 -0.0004 0.0010 -0.0004 Na 1 0.0134 0.0018 0.0080 0.0003 0.0019 -0.0002 Na 2 0.0145 0.0013 0.0089 0.0005 0.0007 -0.0010 Na 3 0.0146 0.0013 0.0090 -0.0007 0.0014 0.0006 RVAL 0.051 COL ICSD Collection Code 21051 DATE Recorded Aug 6, 1986; updated Aug 6, 1986 NAME SODIUM HYDROGENSILICATE PENTAHYDRATE FORM Na3 (H Si O4) (H2 O)5 = H11 Na3 O9 Si TITL Crystal structure of sodium hydrosilicate Na3 (H Si O4) (H2 O)5 REF Kristallografiya KRISA 18 (1973) 281-286 AUT Smolin Y I, Shepelev˙Y˙F, Butikova˙I˙K CELL a=11.780 b=10.940 c=12.960 à=90.0 á=90.0 ç=90.0 V=1670.2 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP192 ANX AB3X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 8c 0.3265 0.6329 0.3705 Na 2 1.000 8c 0.1845 0.609 0.5811 Na 3 1.000 8c 0.3395 0.3787 0.6792 Si 1 4.000 8c 0.47773 0.62466 0.6302 OH1 1 -2.000 8c 0.3779 0.5459 0.5662 O 2 -2.000 8c 0.4676 0.7671 0.5946 O 3 -2.000 8c 0.602 0.5701 0.6044 O 4 -2.000 8c 0.4444 0.599 0.7494 OH2 5 -2.000 8c 0.3625 0.559 0.1912 OH2 6 -2.000 8c 0.2362 0.6986 0.7577 OH2 7 -2.000 8c 0.2501 0.7138 0.0056 OH2 8 -2.000 8c 0.5122 0.7434 0.3859 OH2 9 -2.000 8c 0.3653 0.43 0.8933 H 1 1.000 8c 0.423 0.512 0.222 H 2 1.000 8c 0.402 0.625 0.155 H 3 1.000 8c 0.304 0.655 0.757 H 4 1.000 8c 0.188 0.652 0.794 H 5 1.000 8c 0.318 0.693 0.022 H 6 1.000 8c 0.209 0.65 0.022 H 7 1.000 8c 0.48 0.81 0.341 H 8 1.000 8c 0.505 0.765 0.453 H 9 1.000 8c 0.417 0.365 0.9 H 10 1.000 8c 0.402 0.494 0.852 H 11 1.000 8c 0.393 0.494 0.498 WYCK c13 ITF Na 1 B=1.04 ITF Na 2 B=1.9 ITF Na 3 B=2.1 ITF Si 1 B=0.95 ITF O 1 B=1.39 ITF O 2 B=1.48 ITF O 3 B=1.5 ITF O 4 B=2. ITF O 5 B=1.79 ITF O 6 B=1.86 ITF O 7 B=2.27 ITF O 8 B=2.24 ITF O 9 B=2.39 ITF H 1 B=1.4 ITF H 2 B=0.8 ITF H 3 B=1.5 ITF H 4 B=1.3 ITF H 5 B=2.2 ITF H 6 B=1.5 ITF H 7 B=1.2 ITF H 8 B=2.1 ITF H 9 B=4.5 ITF H 10 B=2.9 ITF H 11 B=4.2 RVAL 0.050 COL ICSD Collection Code 26323 DATE Recorded Jan 1, 1980 NAME Sodium hydrogensilicate dihydrate FORM Na3 H Si O4 (H2 O)2 = H5 Na3 O6 Si TITL The Structure of Trisodium Hydrogensilicate Dihydrate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 35 (1979) 3024-3027 AUT Schmid R, Huttner˙G, Felsche˙J CELL a=10.470 b=18.704 c=6.059 à=90.0 á=90.0 ç=90.0 V=1186.5 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP120 ANX AB3X6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 8c 0.06928 0.12864 0.2285 Na 1 1.000 8c 0.0052 0.18222-0.282 Na 2 1.000 8c 0.28389 0.10802 0.5269 Na 3 1.000 8c -0.04991-0.01521 0.2387 O 1 -2.000 8c -0.0039 0.09777 0.0166 O 2 -2.000 8c 0.2114 0.16015 0.1798 O 3 -2.000 8c 0.0766 0.07116 0.4291 O 4 -2.000 8c -0.0185 0.19823 0.3279 O 5 -2.000 8c 0.2693 0.03459 0.8523 O 6 -2.000 8c 0.2435 0.19889-0.2318 H 1 1.000 8c -0.11 0.19 0.314 H 2 1.000 8c 0.17 0.007 0.41 H 3 1.000 8c 0.27 0.062 -0.05 H 4 1.000 8c 0.23 0.19 -0.07 H 5 1.000 8c 0.24 0.241 0.263 WYCK c10 ITF H 1 B=1.5 ITF H 2 B=1.5 ITF H 3 B=1.5 ITF H 4 B=1.5 ITF H 5 B=1.5 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Si 1 0.0069 0.0062 0.0073 0.0001 0.0000 0.0003 Na 1 0.0171 0.0108 0.0122 -0.0016 -0.0006 0.0021 Na 2 0.0081 0.0130 0.0114 0.0000 -0.0004 -0.0001 Na 3 0.0127 0.0087 0.0092 -0.0018 0.0004 -0.0003 O 1 0.0095 0.0082 0.0090 -0.0006 -0.0009 -0.0008 O 2 0.0098 0.0099 0.0110 -0.0018 0.0002 0.0009 O 3 0.0097 0.0094 0.0105 -0.0009 -0.0011 0.0020 O 4 0.0119 0.0091 0.0126 0.0018 -0.0005 -0.0015 O 5 0.0159 0.0154 0.0125 0.0026 -0.0021 0.0002 O 6 0.0207 0.0103 0.0117 0.0000 0.0026 -0.0006 RVAL 0.031 COL ICSD Collection Code 26543 DATE Recorded Dec 31, 1981 NAME Trisodium hydrogensilicate dihydrate FORM Na3 H Si O4 (H2 O)2 = H5 Na3 O6 Si TITL The Structure of Trisodium Hydrogensilicate Dihydrate: High Temperature Form REF Acta Crystallographica B (24,1968-38,1982) ACBCA 37 (1981) 789-792 AUT Schmid R L, Szolnai˙L, Felsche˙J, Huttner˙G CELL a=10.380 b=10.053 c=11.414 à=90.0 á=90.0 ç=90.0 V=1191.1 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP120 ANX AB3X6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 8c 0.2452 0.0239 0.3563 O 1 -2.000 8c 0.0978 -0.0216 0.3717 O 2 -2.000 8c 0.3219 0.0302 0.4793 O 3 -2.000 8c 0.26 0.1637 0.2866 O 4 -2.000 8c 0.3211 -0.0881 0.2709 O 5 -2.000 8c -0.0603 0.2022 0.3662 O 6 -2.000 8c 0.3896 -0.1906 0.5895 Na 1 1.000 8c 0.1085 -0.2473 0.4379 Na 2 1.000 8c 0.1193 0.0565 0.5809 Na 3 1.000 8c 0.5393 -0.0633 0.3466 H 1 1.000 8c 0.3063 -0.1737 0.2769 H 2 1.000 8c -0.1075 0.174 0.3031 H 3 1.000 8c -0.0183 0.2577 0.4358 H 4 1.000 8c 0.3419 -0.1752 0.6691 H 5 1.000 8c 0.3557 -0.1214 0.5481 WYCK c10 ITF H 1 B=4. ITF H 2 B=4. ITF H 3 B=4. ITF H 4 B=4. ITF H 5 B=4. ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Si 1 0.7200 0.7400 0.7800 0.0000 0.0500 0.0200 O 1 0.7200 1.5600 1.4800 -0.1300 0.0900 0.0600 O 2 1.4300 1.3200 1.2000 -0.1500 -0.3700 0.1800 O 3 1.3100 0.9400 1.2500 0.0300 -0.1200 0.0900 O 4 1.7200 0.8300 1.7800 -0.1600 0.7200 -0.2000 O 5 1.7400 2.0400 1.2200 0.0000 -0.2900 -0.7000 O 6 2.1100 2.0500 2.0200 0.8200 0.7900 0.7500 Na 1 1.7700 1.1200 1.7300 0.1900 0.5500 0.0300 Na 2 1.2000 2.3200 1.3000 -0.1400 0.0800 -0.2300 Na 3 2.1800 1.9600 2.2700 -0.3200 -0.6200 0.2600 REM TEM 297 RVAL 0.032 COL ICSD Collection Code 49558 DATE Recorded Dec 31, 1984 NAME Disodium dideuteriumsilicate octakis(dideuteriohydrate) FORM Na2 D2 Si O4 (D2 O)8 = D18 Na2 O12 Si TITL Location and Anisotropic Refinement of Deuterium Atoms in Deuterium Sodium Silicate - Deuterium Oxide (1/8) Na2 D2 Si O4 (D2 O)8 by Neutron Diffraction; Hydrogen Bonding at 173 K REF Acta Crystallographica C (39,1983-) ACSCE 40 (1984) 733-736 AUT Schmid R L, Felsche˙L, Mc$Intyre˙G˙J CELL a=11.658 b=16.927 c=11.477 à=90.0 á=90.0 ç=90.0 V=2264.8 D=1.77 Z=8 SGR I b c a (73) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oI264 ANX AB2X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 16f 0.1231 0.182 0.4103 Si 1 4.000 8c 0.3734 0. 1/4 O 1 -2.000 16f 0.2875 0.0563 0.168 O 2 -2.000 16f 0.4443 0.0565 0.3343 O 3 -2.000 16f 0.1202 0.0359 0.4332 O 4 -2.000 16f 0.1079 0.1612 0.2024 O 5 -2.000 16f 0.4144 0.178 0.0575 O 6 -2.000 16f 0.3262 0.1891 0.3847 D 1 1.000 16f 0.2359 0.0246 0.1199 D 2 1.000 16f 0.0998 0.0389 0.5161 D 3 1.000 16f 0.0571 0.0066 0.3964 D 4 1.000 16f 0.0452 0.1216 0.1948 D 5 1.000 16f 0.1775 0.1293 0.2011 D 6 1.000 16f 0.3712 0.1355 0.0936 D 7 1.000 16f 0.4038 0.1709 -0.0248 D 8 1.000 16f 0.3688 0.1425 0.3569 D 9 1.000 16f 0.3572 0.2345 0.3449 WYCK f7 c ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Na 1 0.0161 0.0137 0.0111 -0.0004 -0.0020 0.0022 Si 1 0.0086 0.0032 0.0059 -0.0003 0.0000 0.0000 O 1 0.0080 0.0100 0.0115 -0.0003 -0.0031 0.0003 O 2 0.0095 0.0104 0.0094 -0.0004 -0.0005 -0.0024 O 3 0.0138 0.0165 0.0096 0.0002 0.0021 -0.0004 O 4 0.0112 0.0117 0.0153 -0.0010 -0.0004 -0.0002 O 5 0.0174 0.0132 0.0148 0.0033 -0.0006 -0.0009 O 6 0.0149 0.0108 0.0147 -0.0006 0.0033 0.0004 D 1 0.0202 0.0212 0.0196 -0.0026 -0.0042 0.0014 D 2 0.0239 0.0247 0.0169 0.0015 0.0002 -0.0024 D 3 0.0196 0.0251 0.0202 -0.0017 -0.0013 -0.0002 D 4 0.0163 0.0207 0.0211 0.0014 -0.0016 -0.0024 D 5 0.0170 0.0225 0.0248 0.0003 -0.0008 0.0020 D 6 0.0256 0.0213 0.0285 0.0058 0.0008 -0.0034 D 7 0.0350 0.0295 0.0227 0.0022 -0.0028 -0.0040 D 8 0.0222 0.0186 0.0220 -0.0033 0.0007 0.0010 D 9 0.0288 0.0195 0.0239 0.0021 0.0021 -0.0021 REM TEM 173 REM NDS (neutron diffraction from a single crystal) RVAL 0.037 COL ICSD Collection Code 48195 DATE Recorded Apr 14, 1986 NAME Sodium dihydrogensilicate tetrahydrate FORM Na2 H2 Si O4 (H2 O)4 = H10 Na2 O8 Si TITL Location and Anisotropic Refinement of Atoms in Disodium Dihydrogensilicate Tetrahydrate, Na2 H2 Si O4 (H2 O)4 by Neutron Diffraction; Hydrogen Bonding at 173 K REF Acta Crystallographica C (39,1983-) ACSCE 41 (1985) 638-641 AUT Schmid R L, Felsche˙J CELL a=7.916 b=9.558 c=6.643 à=70.1 á=104.8 ç=122.6 V=396.7 D=1.74 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP42 ANX AB2X8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 2i 0.608 0.1506 0.1865 Na 2 1.000 2i 0.6513 0.3384 0.6315 Si 1 4.000 2i 0.2688 0.233 0.9701 O 1 -2.000 2i 0.2594 0.0776 0.1721 O 2 -2.000 2i 0.2098 0.3567 0.0107 O 3 -2.000 2i 0.1281 0.1508 0.7618 O 4 -2.000 2i 0.4967 0.3434 0.8866 O 5 -2.000 2i 0.7899 0.3877 0.3282 O 6 -2.000 2i 0.1339 0.3739 0.3683 O 7 -2.000 2i 0.3538 0.0789 0.5828 O 8 -2.000 2i 0.7923 0.1957 0.9214 H 1 1.000 2i -0.0161 0.0627 0.7836 H 2 1.000 2i 0.5919 0.4556 0.9211 H 3 1.000 2i 0.7986 0.488 0.2103 H 4 1.000 2i 0.9196 0.3941 0.347 H 5 1.000 2i 0.1566 0.3477 0.2495 H 6 1.000 2i 0.1323 0.2892 0.5013 H 7 1.000 2i 0.3103 0.0795 0.4278 H 8 1.000 2i 0.258 0.0874 0.6368 H 9 1.000 2i 0.7742 0.0945 0.8878 H 10 1.000 2i 0.9379 0.26 0.9576 WYCK i11 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Na 1 0.0158 0.0146 0.0163 -0.0039 0.0023 0.0091 Na 2 0.0157 0.0133 0.0150 -0.0040 0.0055 0.0058 Si 1 0.0069 0.0065 0.0071 -0.0021 0.0020 0.0031 O 1 0.0115 0.0087 0.0083 -0.0015 0.0014 0.0046 O 2 0.0105 0.0094 0.0122 -0.0037 0.0030 0.0055 O 3 0.0093 0.0114 0.0080 -0.0038 0.0011 0.0038 O 4 0.0076 0.0117 0.0158 -0.0060 0.0047 0.0023 O 5 0.0145 0.0149 0.0130 -0.0033 0.0033 0.0067 O 6 0.0191 0.0140 0.0125 -0.0008 0.0060 0.0095 O 7 0.0136 0.0164 0.0117 -0.0049 0.0008 0.0083 O 8 0.0131 0.0150 0.0181 -0.0049 0.0027 0.0087 H 1 0.0169 0.0206 0.0205 -0.0053 0.0026 0.0059 H 2 0.0200 0.0176 0.0279 -0.0085 0.0053 0.0059 H 3 0.0272 0.0229 0.0243 -0.0037 0.0047 0.0116 H 4 0.0211 0.0303 0.0291 -0.0055 0.0027 0.0133 H 5 0.0285 0.0248 0.0235 -0.0073 0.0066 0.0136 H 6 0.0309 0.0234 0.0221 -0.0008 0.0051 0.0141 H 7 0.0247 0.0262 0.0186 -0.0068 0.0012 0.0130 H 8 0.0264 0.0347 0.0261 -0.0087 0.0067 0.0177 H 9 0.0240 0.0231 0.0299 -0.0101 0.0032 0.0122 H 10 0.0210 0.0258 0.0311 -0.0106 0.0007 0.0105 REM Tem 173 RVAL 0.028 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 62765 DATE Recorded Jul 15, 1988 NAME Disodium bis(deuteriumoxide) silicate heptakis(dideuterium oxide FORM Na2 (Si O2 (O D)2) (D2 O)7 = D16 Na2 O11 Si TITL Location and anisotropic refinement of deuterium atoms in disodium dideuteriumsilicate heptahydrate (D2O) by neutron diffraction; hydrogen bonding at 296 K and thermal properties. TITL thermal properties. REF Acta Crystallographica C (39,1983-) ACSCE 43 (1987) 1015-1019 AUT Felsche J, Ketterer˙B, Schmid˙R˙L, Gregson˙D CELL a=8.959 b=13.501 c=10.021 à=90.0 á=119.7 ç=90.0 V=1053.4 D=1.79 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP120 ANX AB2X11 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 4e 0.3452 0.2379 0.2611 Na 2 1.000 4e 0.3444 0.0738 0.9891 Si 1 4.000 4e 0.7085 0.0781 0.5017 O 1 -2.000 4e 0.6504 -0.032 0.4394 O 2 -2.000 4e 0.7912 0.1397 0.4172 O 3 -2.000 4e 0.8494 0.0739 0.6903 O 4 -2.000 4e 0.5446 0.1404 0.492 O 5 -2.000 4e 0.1627 0.2084 0.8483 O 6 -2.000 4e 0.5018 0.0787 0.8553 O 7 -2.000 4e 0.1928 0.0876 0.1325 O 8 -2.000 4e 0.1368 0.17 0.528 O 9 -2.000 4e 0.5193 0.2013 0.1534 O 10 -2.000 4e 0.8525 0.0424 0.2044 O 11 -2.000 4e 0.8371 0.1618 0.9489 D 1 1.000 4e 0.9522 0.035 0.7177 D 2 1.000 4e 0.4668 0.0975 0.5141 D 3 1.000 4e 0.1405 0.2526 0.9133 D 4 1.000 4e 0.0539 0.1861 0.7689 D 5 1.000 4e 0.4481 0.0581 0.7452 D 6 1.000 4e 0.6083 0.1104 0.8803 D 7 1.000 4e 0.1947 0.0374 0.2008 D 8 1.000 4e 0.0763 0.1113 0.0769 D 9 1.000 4e 0.2035 0.1111 0.5422 D 10 1.000 4e 0.0167 0.1506 0.5042 D 11 1.000 4e 0.6264 0.1809 0.2463 D 12 1.000 4e 0.547 0.2553 0.1053 D 13 1.000 4e 0.8293 0.0736 0.2815 D 14 1.000 4e 0.8534 0.0944 0.1403 D 15 1.000 4e 0.8237 0.2347 0.9401 D 16 1.000 4e 0.8374 0.1396 0.8577 WYCK e14 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Na 1 0.0271 0.0245 0.0252 0.0061 0.0156 0.0033 Na 2 0.0192 0.0200 0.0202 -0.0013 0.0108 -0.0003 Si 1 0.0079 0.0075 0.0085 -0.0008 0.0037 -0.0003 O 1 0.0190 0.0078 0.0198 -0.0023 0.0128 -0.0031 O 2 0.0137 0.0155 0.0161 -0.0006 0.0093 0.0029 O 3 0.0176 0.0220 0.0108 0.0033 0.0048 0.0011 O 4 0.0135 0.0107 0.0211 0.0003 0.0124 0.0005 O 5 0.0227 0.0272 0.0209 -0.0036 0.0118 -0.0038 O 6 0.0207 0.0339 0.0169 -0.0060 0.0106 -0.0043 O 7 0.0268 0.0270 0.0281 0.0016 0.0195 0.0065 O 8 0.0134 0.0141 0.0270 -0.0003 0.0074 -0.0035 O 9 0.0167 0.0192 0.0173 -0.0017 0.0063 0.0038 O 10 0.0217 0.0219 0.0227 0.0014 0.0112 0.0000 O 11 0.0267 0.0144 0.0229 -0.0010 0.0141 -0.0005 D 1 0.0237 0.0363 0.0219 0.0027 0.0089 0.0031 D 2 0.0217 0.0222 0.0259 0.0013 0.0124 -0.0018 D 3 0.0300 0.0306 0.0318 0.0002 0.0179 0.0009 D 4 0.0428 0.0554 0.0414 0.0028 0.0069 -0.0119 D 5 0.0250 0.0282 0.0249 -0.0013 0.0131 -0.0021 D 6 0.0256 0.0343 0.0304 -0.0044 0.0129 -0.0012 D 7 0.0488 0.0393 0.0474 0.0023 0.0291 0.0141 D 8 0.0293 0.0490 0.0431 0.0045 0.0185 0.0053 D 9 0.0241 0.0222 0.0288 0.0014 0.0116 -0.0022 D 10 0.0260 0.0263 0.0312 -0.0001 0.0158 0.0013 D 11 0.0234 0.0281 0.0270 0.0026 0.0114 0.0041 D 12 0.0297 0.0286 0.0259 -0.0038 0.0143 0.0034 D 13 0.0319 0.0368 0.0287 0.0026 0.0165 -0.0043 D 14 0.0443 0.0351 0.0426 0.0007 0.0242 0.0044 D 15 0.0279 0.0248 0.0301 -0.0025 0.0127 0.0002 D 16 0.0323 0.0298 0.0381 0.0007 0.0175 0.0010 REM NDS (neutron diffraction from a single crystal) RVAL 0.047 COL ICSD Collection Code 68502 DATE Recorded Jul 10, 1991 NAME Trisodium hydrogensilicate hydrate FORM Na3 ((O H) Si O3) (H2 O) = H3 Na3 O5 Si TITL Structure of trisodium hydrogenorthosilicate monohydrate REF Acta Crystallographica C (39,1983-) ACSCE 46 (1990) 1365-1368 AUT Schmid R L, Felsche˙J CELL a=7.898 b=5.960 c=11.142 à=90.0 á=105.6 ç=90.0 V=505.2 D=2.25 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP48 ANX AB3X5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 4e 0.6907 0.2087 0.3647 Na 1 1.000 4e 0.25 0.0102 0.3342 Na 2 1.000 4e 0.399 0.3071 0.5667 Na 3 1.000 4e 0.9772 -0.2439 0.4391 O 1 -2.000 4e 0.4902 0.2715 0.3826 O 2 -2.000 4e 0.7694 0.0138 0.4636 O 3 -2.000 4e 0.8098 0.4343 0.3914 O 4 -2.000 4e 0.6631 0.1359 0.2198 O 5 -2.000 4e 0.0739 0.3471 0.2789 H 1 1.000 4e 0.553 0.887 0.156 H 2 1.000 4e -0.001 0.398 0.316 H 3 1.000 4e 0.143 0.466 0.285 WYCK e9 ITF H 1 B=1.3(7) ITF H 2 B=1.0(7) ITF H 3 B=0.8(7) ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Si 1 0.5600 0.6300 0.6300 -0.0300 0.1700 0.0100 Na 1 1.4600 1.3100 0.9700 -0.0100 0.4000 -0.1400 Na 2 1.2000 1.2500 1.4700 -0.2300 0.4600 -0.3200 Na 3 1.0400 1.0700 1.3500 -0.1200 0.0700 -0.0300 O 1 0.8300 1.2200 1.2900 0.2500 0.4500 0.2600 O 2 0.9300 0.8700 0.8200 0.0300 0.1400 0.1600 O 3 0.8300 0.8000 1.0100 -0.2000 0.3000 -0.0800 O 4 1.0900 0.9800 0.7100 0.0100 0.1600 -0.1500 O 5 1.4400 1.2800 1.9000 -0.1500 0.8200 -0.2200 REM TEM 296 RVAL 0.019 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 39603 DATE Recorded Aug 22, 1993 NAME 16-sodium bis(pentahydroxotetrasilicate) hexahydroxooctasilicate decahydroxide 28-hydrate MINR Revdite FORM Na16 (Si4 O6 (O H)5)2 (Si8 O15 (O H)6) (O H)10 (H2 O)28 = H82 Na16 O81 Si16 TITL Crystal structure of revdite Na16(Si4O6(OH)5)2(Si8O15(OH)6)(OH)1 0(H2O)28. REF Kristallografiya KRISA 37 (1992) 1177-1184 AUT Rastsvetaeva R K, Mikheeva˙M˙G, Yamnova˙N˙A, Pushcharovskii˙D˙Yu, Homyakov˙A˙P CELL a=53.830 b=9.972 c=6.907 à=90.0 á=96.8 ç=90.0 V=3681.7 D=1.94 Z=2 SGR C 1 2 1 (5) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mC390 ANX A16B16X81 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 4c 0.2025 0.208 0.68 Si 2 4.000 4c 0.2997 0.492 -0.01 Si 3 4.000 4c 0.2727 0.498 0.573 Si 4 4.000 4c 0.4522 0.465 0.68 Si 5 4.000 4c 0.4528 0.028 0.679 Si 6 4.000 4c 0.4528 0.244 0.008 Si 7 4.000 4c 0.2973 0.282 0.319 Si 8 4.000 4c 0.4741 0.247 0.43 Na 1 1.000 4c 0.3658 0.489 0.128 Na 2 1.000 4c 0.2082 0.489 0.957 Na 3 1.000 4c 0.1302 0.492 0.833 Na 4 1.000 4c 0.383 0.25 0.867 Na 5 1.000 4c 0.463 0.245 0.014 Na 6 1.000 2a 1/2 0.492 0. Na 7 1.000 4c 0.1175 0.254 0.134 Na 8 1.000 2a 1/2 0.001 0. Na 9 1.000 4c 0.2507 0.265 -0.005 O 1 -2.000 4c 0.0239 0.252 0.576 O 2 -2.000 4c 0.2427 0.489 0.502 O 3 -2.000 4c 0.1727 0.235 0.602 O 4 -2.000 4c 0.2762 0.153 0.79 O 5 -2.000 4c 0.1184 0.505 0.202 O 6 -2.000 4c 0.75 0.497 0.37 O 7 -2.000 4c 0.2796 0.146 0.274 O 8 -2.000 4c 0.292 0.366 0.105 O 9 -2.000 4c 0.3813 0.491 0.802 O 10 -2.000 4c 0.3661 0.256 0.186 O 11 -2.000 4c 0.1327 0.252 0.806 O 12 -2.000 4c 0.4244 0.493 0.632 O 13 -2.000 4c 0.3265 0.502 0.948 O 14 -2.000 4c 0.4133 0.496 0.216 O 15 -2.000 4c 0.351 0.495 0.448 O 16 -2.000 4c 0.2081 0.127 0.852 O 17 -2.000 4c 0.1015 0.258 0.451 O 18 -2.000 4c 0.1528 0.489 0.553 O 19 -2.000 4c 0.1602 0.261 0.226 O 20 -2.000 4c 0.2776 0.504 0.81 O 21 -2.000 4c 0.3258 0.248 0.382 O 22 -2.000 4c 0.0855 0.505 0.783 O 23 -2.000 4c 0.3401 0.261 0.777 O 24 -2.000 4c 0.4003 0.252 0.545 O 25 -2.000 4c 0.2863 0.369 0.486 O 26 -2.000 4c 0.1692 0.512 0.05 O 27 -2.000 4c 0.2127 0.135 0.506 O 28 -2.000 4c 0.4211 0.254 0.046 O 29 -2.000 4c 0.4593 0.114 0.885 O 30 -2.000 4c 0.0283 0.398 0.257 O 31 -2.000 4c 0.2247 0.342 0.194 O 32 -2.000 4c 0.4733 0.238 0.197 O 33 -2.000 4c 0.2187 0.339 0.726 O 34 -2.000 4c 0.4598 0.378 0.888 O 35 -2.000 4c 0.0255 0.394 0.798 O 36 -2.000 4c 0.4641 0.114 0.496 O 37 -2.000 4c 0.4636 0.382 0.493 O 38 -2.000 4c 0.026 0.097 0.786 O 39 -2.000 4c 0.0282 0.095 0.257 O 40 -2.000 2h 1/2 0.241 1/2 O 41 -2.000 4c 0.0794 0.248 0.917 H 1 1.000 2g164 Atoms not located in Unit Cell WYCK h c55 a2 ITF Si 1 B=0.7(1) ITF Si 2 B=1.6(1) ITF Si 3 B=1.6(1) ITF Si 4 B=3.0(2) ITF Si 5 B=2.6(2) ITF Si 6 B=2.3(2) ITF Si 7 B=1.2(1) ITF Si 8 B=2.4(2) ITF Na 1 B=3.1(2) ITF Na 2 B=2.8(2) ITF Na 3 B=2.3(2) ITF Na 4 B=2.0(2) ITF Na 5 B=2.9(2) ITF Na 6 B=1.9(5) ITF Na 7 B=2.5(2) ITF Na 8 B=1.3(5) ITF Na 9 B=4.2(5) ITF O 1 B=1.3(3) ITF O 2 B=0.8(2) ITF O 3 B=1.9(3) ITF O 4 B=2.5(5) ITF O 5 B=1.9(5) ITF O 6 B=2.5(2) ITF O 7 B=1.3(3) ITF O 8 B=0.6(2) ITF O 9 B=2.0(5) ITF O 10 B=1.7(4) ITF O 11 B=2.2(5) ITF O 12 B=1.9(2) ITF O 13 B=1.4(2) ITF O 14 B=2.7(5) ITF O 15 B=3.1(4) ITF O 16 B=2.9(3) ITF O 17 B=2.5(5) ITF O 18 B=2.9(14) ITF O 19 B=3.0(5) ITF O 20 B=1.6(2) ITF O 21 B=1.6(3) ITF O 22 B=1.6(3) ITF O 23 B=1.5(4) ITF O 24 B=2.3(3) ITF O 25 B=1.5(4) ITF O 26 B=1.8(2) ITF O 27 B=1.6(4) ITF O 28 B=4.1(5) ITF O 29 B=2.8(3) ITF O 30 B=2.9(3) ITF O 31 B=1.9(3) ITF O 32 B=2.2(3) ITF O 33 B=1.3(3) ITF O 34 B=2.6(4) ITF O 35 B=3.8(4) ITF O 36 B=2.6(3) ITF O 37 B=2.5(3) ITF O 38 B=4.0(4) ITF O 39 B=3.6(4) ITF O 40 B=2.0(5) ITF O 41 B=2.6(3) RVAL 0.084 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 39749 DATE Recorded Jun 30, 1994 NAME Sodium hydrogendisilicate hydrate MINR Grumantite - from Lovozerskii massiv FORM Na (Si2 O4 (O H)) H2 O = H3 Na O6 Si2 TITL A new type of silicate radical in the structure of grumantite Na(Si2O4(OH))*H2O REF Doklady Akademii Nauk SSSR DANKA 305 (1989) 868-871 Issue 4 AUT Yamnova N Ya, Pushcharovskii˙D˙Yu, Andrianov˙V˙I, Rastsvetaeva˙R˙K, Khomyakov˙A˙P, Mikheeva˙M˙G CELL a=15.979 b=18.250 c=7.169 à=90.0 á=90.0 ç=90.0 V=2090.6 D=2.21 Z=16 SGR F d d 2 (43) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oF192 ANX AB2X6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Si 1 4.000 16b 0.103 0.2258 0.3753 Si 2 4.000 16b 0.2241 0.0907 0.3719 Na 1 1.000 16b 0.1382 0.2385 0.8868 O 1 -2.000 16b 0.1691 0.1618 0.4289 O 2 -2.000 16b 0.1589 0.0243 0.3149 O 3 -2.000 16b 0.0079 0.0843 0.6276 O 4 -2.000 16b 0.0413 0.1452 0.9666 O 5 -2.000 16b 0.1183 0.0253 0.9513 O 6 -2.000 16b 0.014 0.1873 0.3233 H 1 1.000 16b 0.015 0.112 0.72 H 2 1.000 16b 0.01 0.12 0.54 H 3 1.000 16b 0.095 0.071 0.97 WYCK b9 ITF Si 1 B=0.56(2) ITF Si 2 B=0.51(2) ITF Na 1 B=1.44(4) ITF O 1 B=1.06(6) ITF O 2 B=0.81(5) ITF O 3 B=1.49(6) ITF O 4 B=0.90(5) ITF O 5 B=1.17(6) ITF O 6 B=0.78(5) ITF H 1 B=1.5(5) ITF H 2 B=1.5(5) ITF H 3 B=1.5(5) RVAL 0.043 TEST Calculated density unusual but tolerable. (Code 23)