COL ICSD Collection Code 4305 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Copper sulfate pentahydrate MINR Chalcanthite FORM Cu S O4 (H2 O)5 = H10 Cu O9 S TITL Neutron diffraction studies of Cu S O4 (H2 O)5 und Cu S O4 (D2 O)5 REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 141 (1975) 330-341 AUT Bacon G E, TittertonÿDÿH CELL a=6.141 b=10.736 c=5.986 à=82.3 á=107.4 ç=102.7 V=366.4 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP42 ANX ABX9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Cu 1 2.000 1a 0. 0. 0. Cu 2 2.000 1e 1/2 1/2 0. S 1 6.000 2i 0.0133(5) 0.2871(5) 0.6253(5) O 1 -2.000 2i 0.9072(3) 0.1520(3) 0.6734(3) O 2 -2.000 2i 0.2442(3) 0.3172(3) 0.7960(3) O 3 -2.000 2i 0.8601(3) 0.3724(3) 0.6363(3) O 4 -2.000 2i 0.0444(3) 0.3022(3) 0.3849(3) O 5 -2.000 2i 0.8176(3) 0.0737(3) 0.1519(4) O 6 -2.000 2i 0.2887(3) 0.1177(4) 0.1490(4) O 7 -2.000 2i 0.4654(3) 0.4063(3) 0.2975(3) O 8 -2.000 2i 0.7560(3) 0.4161(3) 0.0191(5) O 9 -2.000 2i 0.4350(4) 0.1263(5) 0.6289(5) H 1 1.000 2i 0.8980(6) 0.1412(6) 0.2547(8) H 2 1.000 2i 0.7185(7) 0.0126(6) 0.2283(7) H 3 1.000 2i 0.3010(6) 0.2016(7) 0.0667(9) H 4 1.000 2i 0.3341(5) 0.1270(5) 0.3188(7) H 5 1.000 2i 0.3231(6) 0.3785(5) 0.3406(6) H 6 1.000 2i 0.6016(5) 0.3937(5) 0.4256(5) H 7 1.000 2i 0.8012(5) 0.4011(5) 0.8847(9) H 8 1.000 2i 0.8570(5) 0.3845(5) 0.1620(6) H 9 1.000 2i 0.6033(5) 0.1321(5) 0.6671(7) H 10 1.000 2i 0.4108(9) 0.1932(10) 0.6922(12) WYCK i10 e a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Cu 1 0.0089 0.0024 0.0093 0.0011 0.0024 -0.0017 (4) (5) (6) (2) (3) (3) Cu 2 0.0090 0.0026 0.0089 0.0020 0.0017 -0.0004 (4) (5) (5) (2) (3) (3) S 1 0.0086 0.0035 0.0029 0.0016 -0.0005 -0.0001 (8) (9) (10) (4) (5) (5) O 1 0.0116 0.0037 0.0142 0.0001 0.0006 0.0002 (5) (5) (6) (3) (3) (3) O 2 0.0107 0.0044 0.0140 0.0009 -0.0033 -0.0017 (4) (5) (6) (2) (3) (3) O 3 0.0155 0.0051 0.0115 0.0055 0.0025 -0.0013 (5) (6) (6) (3) (3) (3) O 4 0.0137 0.0046 0.0108 0.0032 0.0053 0.0005 (4) (5) (6) (2) (3) (3) O 5 0.0157 0.0043 0.0164 0.0014 0.0067 -0.0033 (6) (6) (7) (3) (4) (4) O 6 0.0126 0.0035 0.0131 0.0005 0.0013 -0.0023 (5) (7) (9) (3) (4) (4) O 7 0.0116 0.0066 0.0110 0.0013 0.0029 0.0029 (6) (6) (6) (3) (4) (3) O 8 0.0170 0.0085 0.0108 0.0080 0.0027 -0.0005 (6) (6) (8) (3) (5) (4) O 9 0.0092 0.0061 0.0150 0.0013 0.0026 0.0005 (7) (9) (9) (4) (4) (5) H 1 0.0241 0.0096 0.0310 0.0023 0.0073 -0.0096 (11) (11) (16) (7) (9) (9) H 2 0.0249 0.0098 0.0276 0.0007 0.0147 -0.0030 (11) (10) (13) (7) (9) (7) H 3 0.0292 0.0049 0.0270 -0.0003 0.0085 -0.0016 (12) (13) (17) (7) (9) (10) H 4 0.0245 0.0060 0.0167 0.0020 0.0009 -0.0033 (9) (9) (13) (5) (8) (6) H 5 0.0177 0.0095 0.0189 0.0037 0.0068 0.0003 (11) (10) (11) (5) (7) (6) H 6 0.0198 0.0068 0.0148 0.0029 0.0013 0.0018 (9) (9) (10) (4) (6) (6) H 7 0.0203 0.0070 0.0177 0.0045 0.0070 -0.0012 (9) (9) (15) (5) (8) (6) H 8 0.0199 0.0109 0.0180 0.0074 0.0033 -0.0017 (9) (10) (12) (5) (7) (6) H 9 0.0130 0.0116 0.0302 0.0038 0.0012 -0.0010 (10) (10) (13) (5) (7) (7) H 10 0.0254 0.0047 0.0346 0.0026 0.0065 -0.0019 (13) (16) (23) (8) (12) (11) REM NDS (neutron diffraction from a single crystal) REM M PDF 11-646 (other setting) RVAL 0.037