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yoursmy新蟲 (初入文壇)
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[求助]
求五水硫酸銅的晶體結(jié)構(gòu),以及相關(guān)晶體數(shù)據(jù),謝謝
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| 因?yàn)闆]有無機(jī)晶體結(jié)構(gòu)數(shù)據(jù)庫,跪求關(guān)于五水硫酸銅的相關(guān)數(shù)據(jù),多謝 |
木蟲之王 (文學(xué)泰斗)
至尊山羊
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*data for ICSD #20657 Coll Code 20657 Rec Date 1983/12/31 Mod Date 2007/08/01 Chem Name Copper Sulfate(VI) Pentahydrate Structured Cu (S O4) (H2 O)5 Sum H10 Cu1 O9 S1 ANX ABX9 Min Name Chalcanthite D(calc) 2.28 Title Crystal structure of chalcanthite Cu S O4 (H2 O)5 grown under microgravity Author(s) Iskhakova, L.D.;Trunov, V.K.;Shchegoleva, T.M.;Ilyukhin, V.V.;Vedernikov, A.A. Reference Kristallografiya (1983), 28, 651-657 Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) (1962), 266, 95-95 Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1975), 141, 330-341 Unit Cell 6.116(1) 10.716(2) 5.961(1) 82.36(2) 107.31(1) 102.61(2) Vol 363.02 Z 2 Space Group P -1 SG Number 2 Cryst Sys triclinic Pearson aP42 Wyckoff i10 e a R Value .021 Red Cell P 5.961 6.116 10.716 77.389 82.36 72.689 363.017 Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / 0.000 -1.000 0.000 Comments Bii calculated with reported factors, Bik as in 4305 Compound with mineral name: Chalcanthite The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-2355 The structure has been assigned a PDF number (experimental powder diffraction data): 11-646 New refinement based on previously measured intensities Structure type : MgSO4(H2O)5 X-ray diffraction from single crystal At least one temperature factor missing in the paper. 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 0.01325(4) 0.28642(2) 0.62526(4) 1. 0 O 1 -2 2 i 0.0435(1) 0.30144(9) 0.3845(1) 1. 0 O 2 -2 2 i 0.2447(2) 0.31758(8) 0.7963(2) 1. 0 O 3 -2 2 i -.1402(2) 0.37225(9) 0.6367(2) 1. 0 O 4 -2 2 i -.0924(1) 0.15196(8) 0.6736(2) 1. 0 O 5 -2 2 i 0.2890(2) 0.11739(8) 0.1482(2) 1. 0 O 6 -2 2 i 0.8175(2) 0.07341(9) 0.1513(2) 1. 0 O 7 -2 2 i 0.5346(2) 0.59354(10) 0.7032(2) 1. 0 O 8 -2 2 i 0.2454(1) 0.58364(10) -.0190(2) 1. 0 O 9 -2 2 i 0.4341(1) 0.12417(9) 0.6278(2) 1. 0 H 1 +1 2 i 0.310(4) 0.196(2) 0.058(5) 1. 0 H 2 +1 2 i 0.338(4) 0.112(2) 0.300(4) 1. 0 H 3 +1 2 i 0.735(4) 0.031(2) 0.216(4) 1. 0 H 4 +1 2 i 0.877(3) 0.136(2) 0.220(4) 1. 0 H 5 +1 2 i 0.653(3) 0.612(2) 0.668(4) 1. 0 H 6 +1 2 i 0.407(3) 0.602(2) 0.586(3) 1. 0 H 7 +1 2 i 0.214(4) 0.596(2) 0.075(4) 1. 0 H 8 +1 2 i 0.150(4) 0.599(2) -.127(4) 1. 0 H 9 +1 2 i 0.581(4) 0.131(2) 0.663(3) 1. 0 H 10 +1 2 i 0.429(4) 0.185(2) 0.688(4) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Cu1 Cu2+ 0.0105(4) 0.0028(5) 0.0097(6) 0.0011(2) 0.0024(3) -.0017(3) Cu2 Cu2+ 0.0093(4) 0.0032(5) 0.0080(5) 0.0020(2) 0.0017(3) -.0004(3) S1 S6+ 0.0080(8) 0.0027(9) 0.0071(10) 0.0016(4) -.0005(5) -.0001(5) O1 O2- 0.0149(4) 0.0052(5) 0.0091(6) 0.0032(2) 0.0053(3) 0.0005(3) O2 O2- 0.0117(4) 0.0039(5) 0.0144(6) 0.0009(2) -.0033(3) -.0017(3) O3 O2- 0.0141(5) 0.0052(6) 0.0126(6) 0.0055(3) 0.0025(3) -.0013(3) O4 O2- 0.0125(5) 0.0034(5) 0.0155(6) 0.0001(3) 0.0006(3) 0.0002(3) O5 O2- 0.0150(5) 0.0035(7) 0.0131(9) 0.0005(3) 0.0013(4) -.0023(4) O6 O2- 0.0166(6) 0.0043(6) 0.0175(7) 0.0014(3) 0.0067(4) -.0033(4) O7 O2- 0.0115(6) 0.0079(6) 0.0114(6) 0.0013(3) 0.0029(4) 0.0029(3) O8 O2- 0.0180(6) 0.0102(6) 0.0102(8) 0.0080(3) 0.0027(5) -.0005(4) O9 O2- 0.0114(7) 0.0054(9) 0.0171(9) 0.0013(4) 0.0026(4) 0.0005(5) *end for ICSD #20657 |
木蟲之王 (文學(xué)泰斗)
至尊山羊
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新蟲 (初入文壇)
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