COL ICSD Collection Code 60626 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Magnesium ammonium phosphate(V) hexahydrate MINR Struvite FORM Mg (N H4) (P O4) (H2 O)6 = H16 Mg N O10 P TITL Neutron diffraction study of Mg N H4 P O4 (H2 O)6 (struvite) and survey of water molecules donating short hydrogen bonds REF Acta Crystallographica B (39,1983-) ASBSD 42 (1986) 253-258 AUT Ferraris G, Fuess˙H, Joswig˙W CELL a=6.955 b=6.142 c=11.218 à=90.0 á=90.0 ç=90.0 V=479.2 D=1.70 Z=2 SGR P m n 21 (31) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP58 ANX ABXY10 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 5.000 2a 0. -0.0069 0.0019 Mg 1 2.000 2a 0. 0.3766 0.3741 O 1 -2.000 2a 0. -0.0236 -0.1351 O 2 -2.000 2a 0. -0.2382 0.0558 O 3 -2.000 4b 0.1823 0.1139 0.0436 O 4 -2.000 2a 0. 0.6829 0.2878 O 5 -2.000 2a 0. 0.0768 0.4664 O 6 -2.000 4b 0.2179 0.2618 0.2643 O 7 -2.000 4b 0.2115 0.4852 0.4874 N 1 -3.000 2a 0. 0.3567 0.7351 H 1 1.000 2a 0. 0.7192 0.2017 H 2 1.000 2a 0. 0.8174 0.3299 H 3 1.000 4b 0.1157 0.007 0.4999 H 4 1.000 4b 0.1989 0.2007 0.1824 H 5 1.000 4b 0.3169 0.1702 0.302 H 6 1.000 4b 0.32 0.3904 0.512 H 7 1.000 4b 0.2511 0.6354 0.5027 H 8 1.000 2a 0. 0.2186 0.7832 H 9 1.000 2a 0. 0.3311 0.6473 H 10 1.000 4b 0.1148 0.4557 0.7535 WYCK b3 a7 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) P 1 0.0166 0.0130 0.0116 0.0000 0.0000 -0.0001 Mg 1 0.0296 0.0211 0.0127 0.0000 0.0000 -0.0005 O 1 0.0268 0.0124 0.0213 0.0000 0.0000 0.0024 O 2 0.0180 0.0181 0.0201 -0.0032 -0.0010 -0.0030 O 3 0.0198 0.0156 0.0133 0.0000 0.0000 -0.0007 O 4 0.0625 0.0179 0.0206 0.0000 0.0000 0.0060 O 5 0.0192 0.0349 0.0607 0.0000 0.0000 0.0293 O 6 0.0243 0.0309 0.0179 0.0057 0.0011 -0.0032 O 7 0.0312 0.0206 0.0397 0.0040 -0.0190 -0.0111 N 1 0.0398 0.0283 0.0308 0.0000 0.0000 0.0069 H 1 0.0472 0.0384 0.0398 0.0000 0.0000 0.0036 H 2 0.1135 0.0833 0.0369 0.0000 0.0000 0.0062 H 3 0.0586 0.0568 0.0793 -0.0085 -0.0076 0.0061 H 4 0.0426 0.0369 0.0271 0.0000 0.0000 0.0035 H 5 0.0870 0.0272 0.0395 0.0000 0.0000 -0.0048 H 6 0.0263 0.0277 0.0413 0.0008 0.0008 0.0077 H 7 0.0343 0.0348 0.0242 0.0015 -0.0007 -0.0040 H 8 0.0333 0.0386 0.0279 0.0060 0.0000 0.0000 H 9 0.0357 0.0253 0.0392 0.0036 -0.0060 -0.0040 H 10 0.0370 0.0269 0.0380 -0.0035 -0.0034 -0.0052 REM NDS (neutron diffraction from a single crystal) REM M PDF 15-762 RVAL 0.032