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jjqq2008金虫 (小有名气)
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[交流]
【求助】请有ICSD的朋友帮我查一下结晶水硫酸铜的结构！
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| 如题，请有ICSD的朋友帮我查一下CuSO4•5H2O，CuSO4•3H2O，CuSO4•H2O和CuSO4•CuO的结构，谢谢！ |
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sfjia
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jjqq2008(金币+5): 2010-03-13 21:14
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*data for ICSD #34679 CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 34679 Rec Date 1980/01/01 Mod Date 1999/06/02 Chem Name Copper Sulfate Trihydrate Structured Cu S O4 (H2 O)3 Sum H6 Cu1 O7 S1 ANX ABX7 Min Name Bonattite D(calc) 2.67 Title On the crystal chemistry of salt hydrates. V.The determination of the crystal structure of Cu S O4 (H2 O)3 (Bonattite) Author(s) Zahrobsky, R.F.;Baur, W.H. Reference Acta Crystallographica B (24,1968-38,1982) (1968), 24, 508-513 Unit Cell 5.592(5) 13.029(10) 7.341(6) 90. 97.05(12) 90. Vol 530.81 Z 4 Space Group C 1 c 1 SG Number 9 Cryst Sys monoclinic Pearson mS60 Wyckoff a9 R Value .069 Red Cell C 5.592 7.089 7.341 87.225 82.949 66.771 265.404 Trans Red -1.000 0.000 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 1.000 Comments H-positions calculated Compound with mineral name: Bonattite The structure has been assigned a PDF number: 22-249 At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Cu 1 +2 4 a 0.5 0.3640(1) 0.5 1. 0 S 1 +6 4 a 0.2643(2) 0.1115(1) 0.4168(2) 1. 0 O 1 -2 4 a 0.1618(10) 0.1639(5) 0.2446(7) 1. 0 O 2 -2 4 a 0.8319(9) 0.3057(5) 0.0505(6) 1. 0 O 3 -2 4 a 0.4788(9) 0.0536(5) 0.3805(8) 1. 0 O 4 -2 4 a 0.0866(8) 0.9562(5) 0.9825(7) 1. 0 O 5 -2 4 a 0.3360(9) 0.3725(4) 0.2462(8) 1. 0 O 6 -2 4 a 0.6940(8) 0.0911(4) 0.0809(7) 1. 0 O 7 -2 4 a 0.7840(7) 0.3041(5) 0.4103(6) 1. 0 H 1 +1 4 a 0.428 0.397 0.151 1. 0 H 2 +1 4 a 0.174 0.355 0.192 1. 0 H 3 +1 4 a 0.635 0.093 0.2 1. 0 H 4 +1 4 a 0.604 0.04 0.003 1. 0 H 5 +1 4 a 0.93 0.276 0.476 1. 0 H 6 +1 4 a 0.795 0.304 0.28 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 Cu1 Cu2+ 0.65(2) 0.71(3) 0.44(2) -.17(2) 0.09(2) -.04(4) S1 S6+ 0.52(4) 0.38(4) 0.46(4) -.05(3) 0.09(3) -.06(6) O1 O2- 2.02(17) 0.55(15) 0.56(17) -.05(15) -.56(15) 0.65(19) O2 O2- 1.88(15) 0.91(17) 0.61(12) 0.77(15) -.10(13) 0.56(22) O3 O2- 1.40(14) 2.07(24) 1.49(17) 0.99(17) 0.82(14) 0.66(24) O4 O2- 1.24(13) 1.14(17) 1.64(16) 0.39(15) 0.81(13) -.15(22) O5 O2- 1.05(14) 1.06(18) 0.92(17) -.07(15) 0.18(15) 0.13(20) O6 O2- 1.27(14) 0.90(15) 0.71(12) -.32(13) 0.55(12) -.01(22) O7 O2- 0.75(11) 1.98(22) 0.66(12) 0.31(15) 0.25(11) -.04(25) *end for ICSD #34679 |
4楼2010-03-13 11:32:53
rangy143
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2楼2010-03-13 06:41:37
sfjia
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★ ★
jjqq2008(金币+5):谢谢你的回答！ 2010-03-13 21:14
eeqeeq0002(金币+2):谢谢参与 2010-03-17 19:35
jjqq2008(金币+5):谢谢你的回答！ 2010-03-13 21:14
eeqeeq0002(金币+2):谢谢参与 2010-03-17 19:35
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*data for ICSD #60059 CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 60059 Rec Date 1986/12/03 Chem Name Copper Sulfate Pentahydrate Structured Cu S O4 (H2 O)5 Sum H10 Cu1 O9 S1 ANX ABX9 D(calc) 2.28 Title Electron density in non-ideal metal complexes. I. Copper sulphate pentahydrate Author(s) Varghese, J.N.;Maslen, E.N. Reference Acta Crystallographica B (39,1983-) (1985), 41, 184-190 Unit Cell 6.1224(4) 10.7223(4) 5.9681(4) 82.35(2) 107.33(2) 102.60(4) Vol 364.01 Z 2 Space Group P -1 SG Number 2 Cryst Sys triclinic Pearson aP42 Wyckoff i10 e a R Value .039 Red Cell P 5.968 6.122 10.722 77.399 82.35 72.669 364.013 Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / 0.000 -1.000 0.000 Atom # OX SITE x y z SOF H Cu 1 +2 1 a 0 0 0 1. 0 Cu 2 +2 1 e 0.5 0.5 0 1. 0 S 1 +6 2 i 0.01317(3) 0.28636(2) -.37472(3) 1. 0 O 1 -2 2 i -.09284(12) 0.15180(6) -.32685(12) 1. 0 O 2 -2 2 i 0.24421(11) 0.31741(7) -.20359(12) 1. 0 O 3 -2 2 i 0.85975(12) 0.37249(7) -.36319(12) 1. 0 O 4 -2 2 i 0.04314(12) 0.30144(7) 0.38429(11) 1. 0 O 5 -2 2 i -.18256(14) 0.07339(7) 0.15133(13) 1. 0 O 6 -2 2 i 0.28886(12) 0.11724(7) 0.14836(13) 1. 0 O 7 -2 2 i 0.46547(13) 0.40643(8) 0.29664(12) 1. 0 O 8 -2 2 i 0.75479(14) 0.41609(9) 0.01918(13) 1. 0 O 9 -2 2 i 0.43430(13) 0.12430(8) 0.62801(13) 1. 0 H 1 +1 2 i -.1146(30) 0.1213(18) 0.2365(31) 1. 0 H 2 +1 2 i -.2716(30) 0.0196(18) 0.207(3) 1. 0 H 3 +1 2 i 0.3015(29) 0.1876(16) 0.0802(29) 1. 0 H 4 +1 2 i 0.3241(27) 0.1215(15) 0.2832(27) 1. 0 H 5 +1 2 i 0.5726(27) 0.4008(15) 0.4031(26) 1. 0 H 6 +1 2 i 0.3479(28) 0.3829(16) 0.3269(26) 1. 0 H 7 +1 2 i 0.7927(26) 0.4020(15) -.0812(28) 1. 0 H 8 +1 2 i 0.8375(28) 0.3898(17) 0.1340(28) 1. 0 H 9 +1 2 i 0.5737(28) 0.1339(17) 0.6521(29) 1. 0 H 10 +1 2 i 0.4175(29) 0.1852(17) 0.6816(30) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Cu1 Cu2+ 0.00953(3) 0.00276(1) 0.00969(3) 0.00068(1) 0.00267(3) -.00104(1) Cu2 Cu2+ 0.00825(3) 0.00320(1) 0.00820(3) 0.00183(1) 0.00324(2) 0.00073(1) S1 S6+ 0.00714(4) 0.00265(1) 0.00719(4) 0.00094(2) 0.00143(3) -.00016(2) O1 O2- 0.01141(16) 0.00324(5) 0.01532(17) -.00025(7) 0.00224(13) 0.00107(7) O2 O2- 0.01046(15) 0.00380(5) 0.01397(17) 0.00033(7) -.00228(13) -.00076(7) O3 O2- 0.01529(18) 0.00519(6) 0.01220(16) 0.00489(9) 0.00316(14) -.00100(8) O4 O2- 0.01377(17) 0.00500(6) 0.00942(14) 0.00254(8) 0.00514(13) 0.00053(7) O5 O2- 0.01601(20) 0.00408(5) 0.01715(20) 0.00041(8) 0.00802(16) -.00269(8) O6 O2- 0.01359(17) 0.00346(5) 0.01276(16) -.00006(7) 0.00201(14) -.00078(7) O7 O2- 0.01048(16) 0.00794(8) 0.01118(16) 0.00134(9) 0.00331(13) 0.00372(9) O8 O2- 0.01797(21) 0.00998(9) 0.00969(16) 0.00956(12) 0.00320(15) 0.00035(10) O9 O2- 0.01033(16) 0.00527(6) 0.01719(20) 0.00120(8) 0.00319(15) -.00029(9) H1 H1+ 0.02406 0.00959 0.03091 0.00114 0.00363 -.00477 H2 H1+ 0.02484 0.00975 0.02753 0.00037 0.00733 -.00151 H3 H1+ 0.02913 0.00485 0.0269 -.00015 0.00422 -.0008 H4 H1+ 0.02442 0.00598 0.01667 0.00099 0.00047 -.00166 H5 H1+ 0.01767 0.00945 0.01888 0.00184 0.00339 0.00016 H6 H1+ 0.01971 0.00683 0.01471 0.00144 0.00064 0.00091 H7 H1+ 0.02024 0.00702 0.01765 0.00225 0.00348 -.0006 H8 H1+ 0.01982 0.0109 0.01794 0.0037 0.00165 -.00083 H9 H1+ 0.01299 0.01156 0.03014 0.0019 0.00062 -.00051 H10 H1+ 0.02534 0.00473 0.03451 0.00128 0.00325 -.00097 *end for ICSD #60059 |
3楼2010-03-13 11:32:19
sfjia
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jjqq2008(金币+5): 2010-03-13 21:14
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*data for ICSD #79164 CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 79164 Rec Date 1996/10/14 Chem Name Copper Sulfate Hydrate Structured Cu (S O4) (H2 O) Sum H2 Cu1 O5 S1 ANX ABX5 D(calc) 3.36 Title Characterization of the Fe S O4 . (H2 O) - Cu S O4 . (H2 O) solid- solution series, and the nature of poitevinite, (Cu,Fe) S O4 . (H2 O) Author(s) Giester, G.;Lengauer, C.L.;Redhammer, G.J. Reference Canadian Mineralogist (1994), 32, 873-884 Unit Cell 5.034(1) 5.167(1) 7.573(2) 108.64(1) 108.41(1) 90.88(1) Vol 175.61 Z 2 Space Group P -1 SG Number 2 Cryst Sys triclinic Pearson aP18 Wyckoff i6 h a R Value .059 Red Cell P 5.034 5.167 7.573 108.64 108.41 90.88 175.606 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Rietveld profile refinement applied X-ray diffraction (powder) Position of 4 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) Cu 1 +2 1 a 0 0 0 1. 0 0.7(5) Cu 2 +2 1 h 0.5 0.5 0.5 1. 0 0.7(5) S 1 +6 2 i 0.608(3) 0.925(3) 0.243(3) 1. 0 0.4(7) O 1 -2 2 i 0.125(6) 0.430(6) 0.284(5) 1. H2 1.6(9) O 2 -2 2 i 0.752(6) 0.829(6) 0.095(4) 1. 0 1.3(7) O 3 -2 2 i 0.301(6) 0.836(6) 0.142(5) 1. 0 1.9(8) O 4 -2 2 i 0.663(6) 0.232(5) 0.322(5) 1. 0 1.5(7) O 5 -2 2 i 0.707(6) 0.808(6) 0.399(5) 1. 0 1.1(7) *end for ICSD #79164 |
5楼2010-03-13 11:33:16