| 查看: 535 | 回复: 5 | ||
| 当前主题已经存档。 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[交流]
无机盐硝酸镉晶胞参数
|
||
| 无机盐硝酸镉晶胞参数是多少 |
回复此楼
3楼2009-08-01 20:22:27
seh.123
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 2943.8
- 散金: 230
- 红花: 3
- 帖子: 719
- 在线: 700.4小时
- 虫号: 760775
- 注册: 2009-04-30
- 专业: 无机非金属类光电信息与功
2楼2009-08-01 18:43:22
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16769.9
- 散金: 12393
- 红花: 221
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 8-10 20:41
小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 8-10 20:41
|
ICSD有. 无水的只有下面这个 *data for ICSD #297 Coll Code 297 Rec Date 1980/01/01 Mod Date 2005/10/01 Chem Name Cadmium Dinitrate(V) Structured Cd (N O3)2 Sum Cd1 N2 O6 ANX AB2X6 D(calc) 3.62 Title Structure cristalline et polymorphisme du nitrate de cadmium anhydre Author(s) Louer, M.;Louer, D.;Grandjean, D. Reference Journal of Solid State Chemistry (1976), 17, 231-237 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 7.5073(14) 15.3692(35) 7.5073(14) 90. 90. 90. Vol 866.2 Z 8 Space Group P c a 21 SG Number 29 Cryst Sys orthorhombic Pearson oP72 Wyckoff a18 R Value .044 Red Cell P 7.507 7.507 15.369 89.999 89.999 90 866.201 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments Stable up to 433 K (2nd ref., Tomaszewski), above cubic The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-0155 The structure has been assigned a PDF number (experimental powder diffraction data): 27-1051 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(B) Cd 1 +2 4 a 0.9729(4) 0.1245(2) 0.25 1. 0 0 Cd 2 +2 4 a 0.4824(4) 0.3785(2) 0.2698(3) 1. 0 0 N 1 +5 4 a 0.3426(26) 0.2928(13) 0.6312(24) 1. 0 0.78 O 1 -2 4 a 0.2422(23) 0.2683(11) 0.7459(35) 1. 0 2.35 O 2 -2 4 a 0.3156(28) 0.3611(14) 0.5623(30) 1. 0 2.56 O 3 -2 4 a 0.4661(26) 0.2472(12) 0.5926(22) 1. 0 1.9 N 2 +5 4 a 0.1731(35) 0.5537(15) 0.9380(29) 1. 0 1.24 O 4 -2 4 a 0.1972(26) 0.5051(13) 0.8083(25) 1. 0 1.48 O 5 -2 4 a 0.2800(28) 0.6086(15) 0.9742(28) 1. 0 1.65 O 6 -2 4 a 0.0333(35) 0.5425(13) 0.0254(31) 1. 0 1.91 N 3 +5 4 a 0.8709(27) 0.2128(15) 0.5959(27) 1. 0 1.27 O 7 -2 4 a 0.8414(21) 0.2544(11) 0.7337(22) 1. 0 1.39 O 8 -2 4 a 0.7832(30) 0.1448(13) 0.5754(32) 1. 0 2.35 O 9 -2 4 a 0.982(3) 0.2428(12) 0.4714(21) 1. 0 2.49 N 4 +5 4 a 0.1731(36) 0.0479(17) 0.9242(32) 1. 0 1.43 O 10 -2 4 a 0.206(3) -.0062(15) 0.7958(30) 1. 0 2.29 O 11 -2 4 a 0.0315(38) 0.0428(14) 0.0152(23) 1. 0 2.3 O 12 -2 4 a 0.2789(33) 0.1088(18) 0.9521(32) 1. 0 2.67 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Cd1 Cd2+ 0.0098(5) 0.0018(1) 0.0064(5) -.0007(2) -.0013(6) -.0007(2) Cd2 Cd2+ 0.0059(4) 0.0019(1) 0.0084(6) -.0002(2) -.0011(5) 0.0005(2) *end for ICSD #297 |
4楼2009-08-01 20:40:55
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16769.9
- 散金: 12393
- 红花: 221
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
|
含水的都在这里了. *data for ICSD #6185 CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 6185 Rec Date 1980/01/01 Chem Name Cadmium Nitrate Dihydrate Structured Cd (N O3)2 (H2 O)2 Sum H4 Cd1 N2 O8 ANX AB2X8 D(calc) 2.84 Title Cadmium nitrate dihydrate, Cd (N O3)2 (H2 O)2 Author(s) Milinski, N.;Ribar, B. Reference Crystal Structure Communications (1974), 3, 757-760 Unit Cell 5.972(2) 8.996(4) 12.129(6) 90. 102.19(4) 90. Vol 636.93 Z 4 Space Group P 1 21/c 1 SG Number 14 Cryst Sys monoclinic Pearson mP60 Wyckoff e11 R Value .063 Red Cell P 5.972 8.996 12.129 90 102.19 90 636.927 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-2059 X-ray diffraction from single crystal At least one temperature factor missing in the paper. Position of 16 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Cd 1 +2 4 e 0.2342(1) 0.1914(1) 0.3104(1) 1. 0 O 1 -2 4 e 0.0516(13) 0.4264(9) 0.2916(6) 1. 0 O 2 -2 4 e 0.2335(13) 0.4864(9) 0.4567(6) 1. 0 O 3 -2 4 e 0.0406(13) 0.6507(8) 0.3526(6) 1. 0 O 4 -2 4 e 0.5842(15) -.2068(8) 0.3291(6) 1. 0 O 5 -2 4 e 0.4640(14) -.0107(9) 0.2298(7) 1. 0 O 6 -2 4 e 0.3769(13) -.0465(8) 0.3901(6) 1. 0 O 7 -2 4 e 0.0280(14) 0.1542(10) 0.4490(7) 1. 0 O 8 -2 4 e 0.5694(13) 0.2449(8) 0.4377(6) 1. 0 N 1 +5 4 e 0.1114(16) 0.5191(10) 0.3689(8) 1. 0 N 2 +5 4 e 0.4770(17) -.0895(10) 0.3147(8) 1. 0 *end for ICSD #6185 *data for ICSD #14315 CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 14315 Rec Date 1980/01/01 Mod Date 1988/05/03 Chem Name Cadmium Nitrate Tetrahydrate Structured Cd (N O3)2 (H2 O)4 Sum H8 Cd1 N2 O10 ANX AB2X10 D(calc) 2.47 Title Refinement of the Structure of Cd (N O3 2 (H2 O)4 Author(s) Matkovic, B.;Ribar, B.;Zelenko, B.;Peterson, S.W. Reference Acta Crystallographica (1,1948-23,1967) (1966), 21, 719-725 Unit Cell 5.828(5) 25.86(3) 11.002(5) 90. 90. 90. Vol 1658.13 Z 8 Space Group F d d 2 SG Number 43 Cryst Sys orthorhombic Pearson oF168 Wyckoff b6 a R Value .084 Red Cell F 5.828 6.225 13.254 84.093 77.299 62.088 414.534 Trans Red -1.000 0.000 0.000 / -0.500 0.000 -0.500 / -0.500 -0.500 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-2125 Structure type : Cd(NO3)2(H2O)4 X-ray diffraction from single crystal Position of 64 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Cd 1 +2 8 a 0 0 0 1. 0 O 1 -2 16 b 0.3412(28) 0.0469(5) -.0645(21) 1. 0 O 2 -2 16 b 0.1427(42) 0.0923(9) 0.0524(32) 1. 0 O 3 -2 16 b 0.4650(31) 0.1225(6) 0.0096(35) 1. 0 O 4 -2 16 b 0.2512(38) -.0244(8) 0.1456(23) 1. H2 O 5 -2 16 b 0.1825(35) -.0498(7) -.1480(21) 1. H2 N 1 +5 16 b 0.3198(38) 0.0875(7) -.0105(21) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Cd1 Cd2+ 0.0191(5) 0.00080(2) 0.0038(1) -.0003(2) 0 0 O1 O2- 0.0215(44) 0.0005(2) 0.0100(17) 0.0005(8) 0.0008(26) 0.0002(5) O2 O2- 0.0292(70) 0.0018(4) 0.0157(29) -.0008(13) 0.0064(42) -.0003(10) O3 O2- 0.0316(76) 0.0012(2) 0.0109(23) -.0010(9) 0.0148(45) 0.0009(10) O4 O2- 0.0378(70) 0.0015(3) 0.0104(20) 0.0020(14) -.0054(44) 0.0000(7) O5 O2- 0.0266(58) 0.0013(3) 0.0083(18) -.0002(10) -.0029(29) -.0004(6) N1 N5+ 0.0233(53) 0.0014(3) 0.0048(15) -.0005(10) -.0029(28) 0.0011(6) *end for ICSD #14315 *data for ICSD #34187 CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 34187 Rec Date 1980/01/01 Mod Date 1984/11/02 Chem Name Cadmium Nitrate Tetrahydrate Structured Cd (N O3)2 (H2 O)4 Sum H8 Cd1 N2 O10 ANX AB2X10 D(calc) 2.48 Title The crystal structure of cadmium nitrate tetrahydrate Author(s) Matkovic, B.;Ribar, B. Reference Documenta Chemica Yugoslavica. Croatica Chemica Acta (1963), 35, 147-152 Unit Cell 5.83 25.75 10.99 90. 90. 90. Vol 1649.85 Z 8 Space Group F d d 2 SG Number 43 Cryst Sys orthorhombic Pearson oF168 Wyckoff b6 a R Value .116 Red Cell F 5.83 6.220 13.200 84.060 77.242 62.054 412.462 Trans Red -1.000 0.000 0.000 / -0.500 0.000 -0.500 / -0.500 -0.500 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-076-0538 Structure type prototype : Cd(NO3)2(H2O)4 Structure type : Cd(NO3)2(H2O)4 X-ray diffraction from single crystal At least one temperature factor missing in the paper. Position of 64 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Cd 1 +2 8 a 0 0 0 1. 0 O 1 -2 16 b 0.35 0.046 -.067 1. 0 O 2 -2 16 b 0.133 0.095 0.046 1. 0 O 3 -2 16 b 0.467 0.118 0 1. 0 O 4 -2 16 b 0.227 -.028 0.164 1. H2 O 5 -2 16 b 0.197 -.056 -.135 1. H2 N 1 +5 16 b 0.318 0.085 -.006 1. 0 *end for ICSD #34187 *data for ICSD #34701 CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 34701 Rec Date 1980/01/01 Mod Date 2003/04/01 Chem Name Cadmium Nitrate(V) Tetrakis(dideuteriohydrate) Structured Cd (N O3)2 (D2 O)4 Sum D8 Cd1 N2 O10 ANX AB2X10 D(calc) 2.54 Title The determination of the crystal structure of cadmium nitrate tetradeuterate by means of neutron anomalous dispersion measurements Author(s) MacDonald, A.C.;Sikka, S.K. Reference Acta Crystallographica B (24,1968-38,1982) (1969), 25, 1804-1811 Unit Cell 5.828 25.86 11.002 90. 90. 90. Vol 1658.13 Z 8 Space Group F d d 2 SG Number 43 Cryst Sys orthorhombic Pearson oF168 Wyckoff b6 a R Value .074 Red Cell F 5.828 6.225 13.254 84.093 77.299 62.088 414.534 Trans Red -1.000 0.000 0.000 / -0.500 0.000 -0.500 / -0.500 -0.500 0.000 Comments y(O4) was misprinted as .3201, cf. 14315 Neutron diffraction (single crystal) The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-6457 The structure has been assigned a PDF number (experimental powder diffraction data): 21-828 Structure type : Cd(NO3)2(H2O)4 At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. The coordinates given in the paper contain an error. The values in the database have been corrected. Atom # OX SITE x y z SOF H Cd 1 +2 8 a 0 0 0 1. 0 N 1 +5 16 b 0.1791(9) 0.0879(2) 0.5031(14) 1. 0 O 1 -2 16 b 0.1566(15) 0.0468(2) 0.5627(15) 1. 0 O 2 -2 16 b 0.3553(18) 0.0916(4) 0.4434(17) 1. 0 O 3 -2 16 b 0.0292(20) 0.1229(4) 0.5028(15) 1. 0 O 4 -2 16 b 0.4888(22) 0.2301(4) 0.0966(22) 1. 0 O 5 -2 16 b 0.1895(22) 0.0481(4) 0.1437(16) 1. 0 D 1 +1 16 b 0.4947(20) 0.1951(5) 0.0627(15) 1. 0 D 2 +1 16 b 0.5349(26) 0.2509(5) 0.0314(13) 1. 0 D 3 +1 16 b 0.1329(21) 0.0826(4) 0.1587(16) 1. 0 D 4 +1 16 b 0.3455(21) 0.0530(4) 0.1174(15) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Cd1 Cd2+ 0.0123(55) 0.0005(2) 0.0014(12) -.0014(12) 0 0 N1 N5+ 0.0141(18) 0.0005(1) 0.0106(8) 0.0006(3) -.0002(11) -.0010(2) O1 O2- 0.0295(31) 0 0.0018(5) 0.0005(4) -.0048(13) 0.0005(2) O2 O2- 0.0259(48) 0.0015(2) 0.0060(9) -.0002(9) -.0004(17) 0.0008(3) O3 O2- 0.0366(44) 0.0009(1) 0.0140(13) 0.0018(8) -.0060(21) 0.0013(4) O4 O2- 0.0386(56) 0.0006(1) 0.0240(24) -.0016(7) 0.0201(33) -.0035(5) O5 O2- 0.0280(49) 0.0011(2) 0.0052(9) -.0001(7) 0.0109(20) -.0007(3) D1 D1+ 0.0320(34) 0.0025(3) 0.0040(8) 0.0002(9) 0.0071(17) 0.0006(4) D2 D1+ 0.0779(82) 0.0026(3) 0.0062(12) -.0059(15) 0.0149(25) 0.0001(5) D3 D1+ 0.0456(58) 0.0017(2) 0.0062(10) 0.0026(9) 0.0054(16) -.0002(3) D4 D1+ 0.0352(47) 0.0012(2) 0.0067(11) -.0010(7) 0.0053(19) -.0003(3) *end for ICSD #34701 *data for ICSD #109014 CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 109014 Rec Date 2007/04/01 Chem Name Cadmium Dinitrate(V) Tetrakis(dideuteriohydrate) Structured Cd (N O3)2 (D2 O)4 Sum D8 Cd1 N2 O10 ANX AB2X10 D(calc) 2.51 Title The determination of the crystal structure of Cd (N O3)2 (D2 O)4 by means od neutron anomalous dispersion measurements Author(s) McDonald, A.C.;Sikka, S.K. Reference Acta Crystallographica B (24,1968-38,1982) (1969), 25, 1804-1811 Unit Cell 5.868(5) 25.86(3) 11.002(5) 90. 90. 90. Vol 1669.51 Z 8 Space Group F d d 2 SG Number 43 Cryst Sys orthorhombic Pearson oF168 Wyckoff b6 a R Value .074 Red Cell F 5.868 6.234 13.258 84.022 77.215 61.926 417.379 Trans Red -1.000 0.000 0.000 / -0.500 0.000 -0.500 / -0.500 -0.500 0.000 Comments Neutron diffraction (single crystal) Structure type : Cd(NO3)2(H2O)4 Unusual difference between calculated and measured density 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 Cd 1 +2 8 a 0 0 0 1. 0 O 1 -2 16 b 0.1566(15) 0.0468(2) 0.5627(15) 1. 0 O 2 -2 16 b 0.3553(18) 0.0916(4) 0.4434(17) 1. 0 O 3 -2 16 b 0.0292(20) 0.1229(4) 0.5028(15) 1. 0 O 4 -2 16 b 0.4888(22) 0.3201(4) 0.0966(22) 1. H2 O 5 -2 16 b 0.1895(22) 0.0481(4) 0.1437(16) 1. H2 N 1 +5 16 b 0.1791(9) 0.0879(2) 0.5031(14) 1. 0 D 1 +1 16 b 0.4947(20) 0.1951(5) 0.0627(15) 1. 0 D 2 +1 16 b 0.5349(26) 0.2509(5) 0.0314(13) 1. 0 D 3 +1 16 b 0.1329(21) 0.0826(4) 0.1587(16) 1. 0 D 4 +1 16 b 0.3455(21) 0.0530(4) 0.1174(15) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Cd1 Cd2+ .0123(55) .0005(2) .0014(12) -.0014(12) 0 0 O1 O2- .0295(31) 0 .0018(5) .0005(4) -.0048(13) .0005(2) O2 O2- .0259(48) .0015(2) .0060(9) -.0002(9) -.0004(17) .0008(3) O3 O2- .0366(44) .0009(1) .0140(13) .0018(8) -.0060(21) .0013(4) O4 O2- .0386(56) .0006(1) .0240(24) -.0016(7) .0201(33) -.0035(5) O5 O2- .0280(49) .0011(2) .0051(9) -.0001(7) .0109(20) -.0007(3) N1 N5+ .0141(18) .0005(1) .0106(8) .0006(3) -.0002(11) .0010(2) D1 D1+ .0320(34) .0025(3) .0040(8) .0002(9) .0071(17) .0006(4) D2 D1+ .0779(82) .0026(3) .0062(12) -.0059(15) .0149(25) .0001(5) D3 D1+ .0456(58) .0017(2) .0062(10) .0026(9) .0054(16) -.0002(3) D4 D1+ .0352(47) .0012(2) .0067(11) -.0010(7) .0053(19) -.0003(3) *end for ICSD #109014 |
5楼2009-08-01 20:43:37