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【求助】α- 磷酸锆 晶体的cif
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paopaomeng(金币+1,VIP+0):谢谢交流 12-15 22:37
paopaomeng(金币+1,VIP+0):谢谢交流 12-15 22:37
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*data for ICSD #23014 Coll Code 23014 Rec Date 1980/01/01 Mod Date 2003/04/01 Chem Name Zirconium Tris(catena-phosphate(V)) - I Structured Zr (P O3)4 Sum O12 P4 Zr1 ANX AB4X12 D(calc) 3.21 Title Crystal Structure of Zirconium polyphosphate Author(s) Gorbunova, Yu.E.;Ilyukhin, V.V.;Kuznetsov, V.G.;Lavrov, A.V.; Linde, S.A. Reference Doklady Akademii Nauk SSSR (1976), 228, 1329-1331 Unit Cell 13.495(1) 28.799(2) 8.658(1) 90. 90.04(2) 90. Vol 3364.87 Z 16 Space Group C 1 c 1 SG Number 9 Cryst Sys monoclinic Pearson mS272 Wyckoff a68 R Value .08 Red Cell C 8.658 13.495 15.902 115.107 89.983 90.04 1682.433 Trans Red 0.000 0.000 -1.000 / -1.000 0.000 0.000 / 0.500 0.500 0.000 Comments At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H ITF(B) Zr 1 +4 4 a 0.9992(2) 0.0691(1) 0.9945(7) 1. 0 0.24 Zr 2 +4 4 a 0.2233(4) 0.1824(1) 0.4958(6) 1. 0 0.37 Zr 3 +4 4 a 0.4986(2) 0.0678(1) 0.9953(7) 1. 0 0.41 Zr 4 +4 4 a 0.2604(3) 0.3183(1) 0.9963(6) 1. 0 0.23 P 1 +5 4 a 0.354(1) 0.0114(5) 0.2699(16) 1. 0 0.75 P 2 +5 4 a 0.3846(10) 0.2573(5) 0.2714(17) 1. 0 0.32 P 3 +5 4 a 0.069(1) 0.0927(5) 0.6157(17) 1. 0 0.34 P 4 +5 4 a 0.3199(10) 0.1523(5) 0.8715(16) 1. 0 0.39 P 5 +5 4 a 0.138(1) 0.0064(5) 0.7364(18) 1. 0 0.63 P 6 +5 4 a 0.411(1) 0.1014(5) 0.3804(17) 1. 0 0.34 P 7 +5 4 a 0.1642(10) 0.1543(5) 0.1099(17) 1. 0 0.29 P 8 +5 4 a 0.3879(10) 0.2390(5) 0.7482(17) 1. 0 0.28 P 9 +5 4 a 0.3254(10) 0.3464(5) 0.3827(17) 1. 0 0.38 P 10 +5 4 a 0.0767(10) 0.3986(5) 0.1115(17) 1. 0 0.45 P 11 +5 4 a 0.4193(10) 0.4069(5) 0.8774(17) 1. 0 0.31 P 12 +5 4 a 0.3516(10) 0.4931(5) 0.7560(18) 1. 0 0.33 P 13 +5 4 a 0.1344(10) 0.4876(5) 0.2177(17) 1. 0 0.33 P 14 +5 4 a 0.1044(10) 0.2431(5) 0.2180(18) 1. 0 0.33 P 15 +5 4 a 0.1013(10) 0.2602(5) 0.7428(17) 1. 0 0.41 P 16 +5 4 a 0.1685(10) 0.3471(5) 0.6146(16) 1. 0 0.29 O 1 -2 4 a 0.1171(18) 0.1347(9) 0.5345(27) 1. 0 0.4 O 2 -2 4 a 0.0183(18) 0.1007(8) 0.7594(27) 1. 0 0.5 O 3 -2 4 a 0.9942(27) 0.0706(7) 0.4936(44) 1. 0 0.3 O 4 -2 4 a 0.1425(18) 0.0491(8) 0.6275(28) 1. 0 0.3 O 5 -2 4 a 0.3494(18) 0.1403(8) 0.4589(28) 1. 0 0.6 O 6 -2 4 a 0.4513(18) 0.1073(9) 0.2124(28) 1. 0 0.6 O 7 -2 4 a 0.4890(22) 0.0843(7) 0.5090(35) 1. 0 0.6 O 8 -2 4 a 0.3535(18) 0.0535(8) 0.3918(28) 1. 0 0.5 O 9 -2 4 a 0.2680(18) 0.1461(9) 0.7301(27) 1. 0 0.4 O 10 -2 4 a 0.3806(18) 0.1099(8) 0.9280(27) 1. 0 0.6 O 11 -2 4 a 0.2529(19) 0.1734(8) 0.0161(27) 1. 0 0.3 O 12 -2 4 a 0.3893(18) 0.1967(9) 0.8671(28) 1. 0 0.5 O 13 -2 4 a 0.1016(18) 0.1990(9) 0.0988(27) 1. 0 0.4 O 14 -2 4 a 0.1945(18) 0.1422(8) 0.2670(27) 1. 0 0.4 O 15 -2 4 a 0.1064(18) 0.1187(9) 0.0195(28) 1. 0 0.3 O 16 -2 4 a 0.3629(16) 0.2850(8) 0.8325(25) 1. 0 0.5 O 17 -2 4 a 0.0353(16) 0.3924(8) 0.2561(25) 1. 0 0.6 O 18 -2 4 a 0.3164(16) 0.2261(8) 0.6191(25) 1. 0 0.6 O 19 -2 4 a 0.1130(19) 0.2246(10) 0.3784(26) 1. 0 0.4 O 20 -2 4 a 0.9952(20) 0.2634(10) 0.1916(26) 1. 0 0.5 O 21 -2 4 a 0.1738(20) 0.2795(10) 0.1681(27) 1. 0 0.4 O 22 -2 4 a 0.4884(20) 0.237(1) 0.3066(26) 1. 0 0.6 O 23 -2 4 a 0.3102(19) 0.2214(10) 0.3258(27) 1. 0 0.6 O 24 -2 4 a 0.3682(19) 0.2759(10) 0.1117(26) 1. 0 0.5 O 25 -2 4 a 0.3948(16) 0.2994(8) 0.3829(25) 1. 0 0.3 O 26 -2 4 a 0.2342(14) 0.3304(8) 0.4866(24) 1. 0 0.6 O 27 -2 4 a 0.2904(16) 0.3538(8) 0.2190(25) 1. 0 0.4 O 28 -2 4 a 0.3754(16) 0.3826(8) 0.4690(25) 1. 0 0.7 O 29 -2 4 a 0.1126(16) 0.3859(8) 0.5504(25) 1. 0 0.5 O 30 -2 4 a 0.2308(16) 0.3517(8) 0.7635(25) 1. 0 0.6 O 31 -2 4 a 0.0942(16) 0.3038(8) 0.6291(25) 1. 0 0.5 O 32 -2 4 a 0.1459(16) 0.4446(8) 0.1114(25) 1. 0 0.3 O 33 -2 4 a 0.1352(15) 0.3630(7) 0.0424(23) 1. 0 0.5 O 34 -2 4 a 0.3681(15) 0.3701(7) 0.9540(23) 1. 0 0.6 O 35 -2 4 a 0.3413(14) 0.4476(7) 0.8640(23) 1. 0 0.5 O 36 -2 4 a 0.4675(14) 0.3985(7) 0.7218(23) 1. 0 0.5 O 37 -2 4 a 0.2461(18) 0.9953(8) 0.3002(32) 1. 0 0.4 O 38 -2 4 a 0.0724(22) 0.0172(13) 0.8683(43) 1. 0 0.7 O 39 -2 4 a 0.1158(22) 0.0361(13) 0.1530(41) 1. 0 0.4 O 40 -2 4 a 0.3677(22) 0.0289(12) 0.114(4) 1. 0 0.5 O 41 -2 4 a 0.4219(19) 0.0259(9) 0.8253(31) 1. 0 0.7 O 42 -2 4 a 0.1636(14) 0.2707(7) 0.8780(23) 1. 0 0.5 O 43 -2 4 a 0.1187(14) 0.2172(7) 0.6681(23) 1. 0 0.3 O 44 -2 4 a 0.6164(22) 0.0283(12) 0.8802(40) 1. 0 0.5 O 45 -2 4 a 0.0613(19) 0.5225(9) 0.1571(31) 1. 0 0.1 O 46 -2 4 a 0.2402(18) 0.5106(8) 0.1921(31) 1. 0 0.6 O 47 -2 4 a 0.4185(22) 0.4816(13) 0.6232(43) 1. 0 0.2 O 48 -2 4 a 0.3713(22) 0.4633(12) 0.340(4) 1. 0 0.4 *end for ICSD #23014 |
2楼2009-12-09 17:26:24
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coozel(金币+5,VIP+0): 12-9 19:03
coozel(金币+5,VIP+0): 12-9 19:03
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*data for ICSD #200017 Coll Code 200017 Rec Date 1980/01/01 Mod Date 1992/08/03 Chem Name Zirconium Catena-phosphate - Ii Structured Zr (P O3)4 Sum O12 P4 Zr1 ANX AB4X12 D(calc) 3.18 Title Structure of the rhombic modification of the zirconium polyphosphate Zr (P O3)4-II Author(s) Gorbunova, Yu.E.;Ilyukhin, V.V.;Kuznetsova, V.G.;Lavrov, A.V.; Linde, S.A. Reference Doklady Akademii Nauk SSSR (1977), 234, 628-631 Unit Cell 20.504(4) 9.758(2) 8.490(1) 90. 90. 90. Vol 1698.66 Z 8 Space Group P c a 21 SG Number 29 Cryst Sys orthorhombic Pearson oP136 Wyckoff a34 R Value .061 Red Cell P 8.49 9.758 20.504 90 89.999 89.999 1698.662 Trans Red 0.000 0.000 -1.000 / 0.000 1.000 0.000 / 1.000 0.000 0.000 Comments At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H ITF(B) Zr 1 +4 4 a 0.1333(1) 0.4868(2) 0.001 1. 0 0 Zr 2 +4 4 a 0.3838(1) 0.0185(2) 0.0007(5) 1. 0 0 P 1 +5 4 a 0.2403(3) 0.0132(4) 0.2355(8) 1. 0 0 P 2 +5 4 a 0.9894(3) 0.4946(5) 0.2289(7) 1. 0 0 P 3 +5 4 a 0.4525(3) 0.9947(5) 0.3781(8) 1. 0 0 P 4 +5 4 a 0.1234(2) 0.1422(5) 0.1182(7) 1. 0 0 P 5 +5 4 a 0.3782(2) 0.3651(5) 0.1151(7) 1. 0 0 P 6 +5 4 a 0.2029(3) 0.5100(5) 0.3808(7) 1. 0 0 P 7 +5 4 a 0.4072(2) 0.7397(5) 0.2374(8) 1. 0 0 P 8 +5 4 a 0.1653(2) 0.7684(5) 0.2371(8) 1. 0 0 O 1 -2 4 a 0.3073(7) 0.0348(15) 0.2071(18) 1. 0 0.6 O 2 -2 4 a 0.2128(8) 0.0235(14) 0.4008(18) 1. 0 0.4 O 3 -2 4 a 0.2013(7) 0.1142(14) 0.1264(18) 1. 0 0.6 O 4 -2 4 a 0.2239(8) 0.8661(15) 0.1731(17) 1. 0 0.9 O 5 -2 4 a 0.4551(6) 0.4004(14) 0.1200(18) 1. 0 0.6 O 6 -2 4 a 0.4662(8) 0.6491(15) 0.1645(18) 1. 0 1. O 7 -2 4 a 0.4638(8) 0.4898(13) 0.3937(18) 1. 0 0.4 O 8 -2 4 a 0.1029(7) 0.0249(14) 0.9993(23) 1. 0 0.7 O 9 -2 4 a 0.4451(7) 0.8347(14) 0.3628(17) 1. 0 0.6 O 10 -2 4 a 0.0144(8) 0.9828(14) 0.4571(18) 1. 0 0.5 O 11 -2 4 a 0.4396(7) 0.0587(15) 0.2252(19) 1. 0 0.8 O 12 -2 4 a 0.0930(7) 0.1204(14) 0.2774(17) 1. 0 0.7 O 13 -2 4 a 0.1478(7) 0.4871(12) 0.5062(23) 1. 0 0.6 O 14 -2 4 a 0.2011(7) 0.6697(14) 0.3647(17) 1. 0 0.7 O 15 -2 4 a 0.1878(7) 0.4449(15) 0.2320(19) 1. 0 0.9 O 16 -2 4 a 0.2648(8) 0.4811(14) 0.4602(18) 1. 0 0.6 O 17 -2 4 a 0.3802(7) 0.8295(15) 0.1121(20) 1. 0 1. O 18 -2 4 a 0.3595(7) 0.6440(11) 0.3122(17) 1. 0 0.6 O 19 -2 4 a 0.1145(8) 0.8578(10) 0.3127(18) 1. 0 0.7 O 20 -2 4 a 0.1445(7) 0.6831(15) 0.1029(19) 1. 0 1.1 O 21 -2 4 a 0.3503(7) 0.3739(14) 0.2783(17) 1. 0 0.7 O 22 -2 4 a 0.3700(7) 0.2315(15) 0.0313(18) 1. 0 1.2 O 23 -2 4 a 0.1125(8) 0.2789(13) 0.0461(18) 1. 0 1.2 O 24 -2 4 a 0.0567(8) 0.5035(13) 0.1987(19) 1. 0 0.7 Lbl Type B11 B22 B33 B12 B13 B23 Zr1 Zr4+ 0.65(6) 1.06(6) 0.58(6) -.03(4) -.02(7) -.01(6) Zr2 Zr4+ 0.62(6) 1.16(5) 0.74(7) -.03(5) -.02(7) -.02(7) P1 P5+ 0.2(2) 0.4(2) 0.5(2) 0.1(1) -.2(2) -.1(2) P2 P5+ 0.0(2) 0.7(2) 0.2(2) 0.1(1) -.1(2) 0.1(1) P3 P5+ 0.0(2) 0.7(2) 0.0(2) 0.1(1) 0.1(2) -.1(1) P4 P5+ 0.3(2) 0.4(2) 0.6(2) -.1(1) -.1(2) 0.0(1) P5 P5+ 0.3(2) 0.6(2) 0.4(2) 0.0(1) 0.1(2) -.1(2) P6 P5+ 0.0(2) 0.7(2) 0.1(2) -.1(1) 0.0(2) 0.0(2) P7 P5+ 0.4(2) 0.4(2) 0.6(2) 0.0(1) 0.1(1) 0.1(2) P8 P5+ 0.5(2) 0.4(2) 0.6(2) -.1(1) 0.2(2) -.1(2) *end for ICSD #200017 帮你找到了两个，不知道哪个是α相 |
3楼2009-12-09 17:30:07
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5楼2009-12-09 19:05:08
6楼2009-12-15 10:12:08
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7楼2009-12-15 11:09:24