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jiaojiaoaa金虫 (正式写手)
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[求助]
[求助]硫酸锰的晶体学数据值
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| 硫酸锰的单晶数据值（包括a,b,c,α，β，γ值） |
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luxtal
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jiaojiaoaa: 金币+10 2012-10-17 09:16:48
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jiaojiaoaa: 金币+10 2012-10-17 09:16:48
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*data for ICSD #280949 Coll Code 280949 Rec Date 2003/04/01 Chem Name Manganese Sulfate(VI) Tetrahydrate Structured Mn (S O4) (H2 O)4 Sum H8 Mn1 O8 S1 ANX ABX8 Min Name Ilesite D(calc) 2.23 Title Manganese(II) sulfate tetrahydrate (ilesite) Author(s) Held, P.;Bohaty, L. Reference Acta Crystallographica E , Structure Reports Online (2002), 58, 121-123 Unit Cell 5.9783(6) 13.809(1) 8.0481(7) 90. 90.80(1) 90. Vol 664.34 Z 4 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP72 Wyckoff e10 R Value 0.027 Red Cell P 5.978 8.048 13.809 89.999 89.999 90.8 664.341 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments Compound with mineral name: Ilesite The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-9824 Structure type : MgSO4(H2O)4 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(U) Mn 1 +2 4 e 0.06667(5) 0.10261(2) 0.21594(4) 1. 0 0.01747(11) S 1 +6 4 e 0.20032(8) 0.10849(3) 0.82188(6) 1. 0 0.01560(12) O 1 -2 4 e 0.0109(3) 0.05008(11) 0.7552(2) 1. 0 0.0234(3) O 2 -2 4 e 0.2564(3) 0.07572(12) 0.99251(18) 1. 0 0.0239(3) O 3 -2 4 e 0.3984(3) 0.09375(12) 0.7163(2) 1. 0 0.0239(3) O 4 -2 4 e 0.1356(3) 0.21082(11) 0.82053(19) 1. 0 0.0237(3) O 5 -2 4 e 0.3669(3) 0.07319(14) 0.3593(2) 1. H2 0.0289(4) O 6 -2 4 e 0.7558(3) 0.14361(16) 0.0858(2) 1. H2 0.0304(4) O 7 -2 4 e 0.8842(4) 0.12756(16) 0.4446(2) 1. H2 0.0341(4) O 8 -2 4 e 0.1848(3) 0.25134(12) 0.2205(2) 1. H2 0.0274(4) H 1 +1 4 e 0.368(6) 0.083(3) 0.450(5) 1. 0 0.051(11) H 2 +1 4 e 0.460(6) 0.027(3) 0.330(4) 1. 0 0.049(10) H 3 +1 4 e 0.672(7) 0.185(3) 0.133(5) 1. 0 0.069(13) H 4 +1 4 e 0.675(7) 0.105(3) 0.043(5) 1. 0 0.069(13) H 5 +1 4 e 0.820(5) 0.176(2) 0.448(4) 1. 0 0.030(8) H 6 +1 4 e 0.907(7) 0.112(3) 0.535(5) 1. 0 0.058(12) H 7 +1 4 e 0.279(7) 0.262(3) 0.282(4) 1. 0 0.056(11) H 8 +1 4 e 0.096(6) 0.299(3) 0.225(4) 1. 0 0.045(10) Lbl Type U11 U22 U33 U12 U13 U23 Mn1 Mn2+ 0.02056(17) 0.01551(16) 0.01631(15) -0.00034(13)-0.00026(11)-0.00003(12) S1 S6+ 0.0184(2) 0.0134(2) 0.0151(2) -0.00058(18)0.00095(17) -0.00009(17) O1 O2- 0.0264(8) 0.0175(7) 0.0260(8) -0.0053(6) -0.0048(6) 0.0007(6) O2 O2- 0.0301(9) 0.0256(8) 0.0159(7) 0.0044(7) -0.0008(6) 0.0012(6) O3 O2- 0.0231(8) 0.0254(8) 0.0234(7) 0.0008(7) 0.0089(6) -0.0014(6) O4 O2- 0.0271(8) 0.0139(7) 0.0301(8) 0.0008(6) -0.0006(6) -0.0002(6) O5 O2- 0.0268(9) 0.0335(9) 0.0262(9) 0.0083(8) -0.0069(7) -0.0032(7) O6 O2- 0.0277(9) 0.0355(10) 0.0278(9) 0.0028(8) -0.0048(7) -0.0026(8) O7 O2- 0.0467(12) 0.0355(10) 0.0201(8) 0.0187(9) 0.0065(8) 0.0019(7) O8 O2- 0.0255(9) 0.0188(8) 0.0378(10) 0.0006(7) -0.0046(7) -0.0036(7) *end for ICSD #280949 *data for ICSD #71344 Coll Code 71344 Rec Date 1993/01/06 Mod Date 2008/02/01 Chem Name Manganese Sulfate(VI) Hydrate Structured Mn (S O4) (H2 O) Sum H2 Mn1 O5 S1 ANX ABX5 Min Name Szmikite D(calc) 2.94 Title The crystal structures of kieserite-type compounds. I. Crystal structures of Me(II) S O4 * H2 O (Me= Mn, Fe, Co, Ni, Zn) Author(s) Wildner, M.;Giester, G. Reference Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-) (1991), 1991(7), 296-306 Unit Cell 7.116(1) 7.667(1) 7.920(2) 90. 118.11(1) 90. Vol 381.13 Z 4 Space Group C 1 2/c 1 SG Number 15 Cryst Sys monoclinic Pearson mS36 Wyckoff f2 e2 b R Value 0.034 Red Cell C 5.230 5.230 7.762 107.253 107.253 94.269 190.567 Trans Red -0.500 0.500 0.000 / -0.500 -0.500 0.000 / 1.000 0.000 1.000 Comments Cell in other C12/c1-setting: c'=7.762, beta'=115.84 Compound with mineral name: Szmikite The structure has been assigned a PDF number (calculated powder diffraction data): 01-081-0018 The structure has been assigned a PDF number (experimental powder diffraction data): 33-906 Structure type : MgSO4H2O X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(U) Mn 1 +2 4 b 0 0.5 0 1. 0 0 S 1 +6 4 e 0 0.14983(7) 0.25 1. 0 0 O 1 -2 8 f 0.1679(2) 0.0398(2) 0.3926(2) 1. 0 0 O 2 -2 8 f 0.0944(2) 0.2615(2) 0.1574(2) 1. 0 0 O 3 -2 4 e 0 0.6485(2) 0.25 1. H2 0 H 1 +1 8 f 0.097(4) 0.733(6) 0.279(5) 1. 0 0.0558(96) Lbl Type U11 U22 U33 U12 U13 U23 Mn1 Mn2+ 0.0143(1) 0.0170(2) 0.0166(2) 0.0001(1) 0.0064(1) 0.0015(1) S1 S6+ 0.0114(2) 0.0137(3) 0.0162(2) 0 0.0055(1) 0 O1 O2- 0.0157(4) 0.0282(7) 0.0276(6) 0.0062(5) 0.0084(4) 0.0117(5) O2 O2- 0.0205(5) 0.0196(6) 0.0282(6) 0.0021(4) 0.0141(4) 0.0070(4) O3 O2- 0.0215(7) 0.0209(9) 0.0193(6) 0 0.0098(6) 0 *end for ICSD #71344 *data for ICSD #41202 Coll Code 41202 Rec Date 1999/11/30 Mod Date 2007/04/01 Chem Name Manganese Sulfate(VI) Pentahydrate Structured Mn (S O4) (H2 O)5 Sum H10 Mn1 O9 S1 ANX ABX9 Min Name Jokokuite D(calc) 2.11 Title A comparative X-ray diffraction study of aqueous Mn S O4 and crystals of Mn S O4 * 5(H2 O) Author(s) Caminiti, R.;Marongiu, G.;Paschina, G. Reference Zeitschrift fuer Naturforschung, A: Phys. Sci. (1982), 37, 581-586 Unit Cell 6.36(1) 10.77(1) 6.16(1) 80.3(2) 110.1(2) 106.0(2) Vol 379.62 Z 2 Space Group P -1 SG Number 2 Cryst Sys triclinic Pearson aP42 Wyckoff i10 e a R Value 0.066 Red Cell P 6.16 6.36 10.77 73.999 80.3 69.899 379.62 Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / 0.000 -1.000 0.000 Comments R(anisotropic)=0.034, H-positions from delta-Fourier, not refined Compound with mineral name: Jokokuite The structure has been assigned a PDF number (calculated powder diffraction data): 01-088-2100 The structure has been assigned a PDF number (experimental powder diffraction data): 31-836 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 ITF(B) Mn 1 +2 1 a 0 0 0 1. 0 0 Mn 2 +2 1 e 0.5 0.5 0 1. 0 0 S 1 +6 2 i 0.0345(1) 0.2886(1) 0.6593(2) 1. 0 0 O 1 -2 2 i -.0646(5) 0.1536(3) 0.7206(5) 1. 0 0 O 2 -2 2 i 0.2668(5) 0.3271(3) 0.8302(5) 1. 0 0 O 3 -2 2 i -.1162(5) 0.3709(3) 0.6617(6) 1. 0 0 O 4 -2 2 i 0.0582(5) 0.2975(3) 0.4260(5) 1. 0 0 O 5 -2 2 i 0.8237(6) 0.0790(4) 0.1699(7) 1. 0 0 O 6 -2 2 i 0.3242(6) 0.1178(3) 0.1912(7) 1. 0 0 O 7 -2 2 i 0.4786(6) 0.4001(3) 0.3271(6) 1. 0 0 O 8 -2 2 i 0.7669(5) 0.4035(3) 0.0331(6) 1. 0 0 O 9 -2 2 i 0.4581(6) 0.1332(3) 0.6708(6) 1. 0 0 H 1 +1 2 i 0.9 0.147 0.256 1. 0 3.5 H 2 +1 2 i 0.728 0.025 0.198 1. 0 3.5 H 3 +1 2 i 0.36 0.114 0.365 1. 0 3.5 H 4 +1 2 i 0.316 0.188 0.087 1. 0 3.5 H 5 +1 2 i 0.359 0.386 0.383 1. 0 3.5 H 6 +1 2 i 0.6 0.388 0.458 1. 0 3.5 H 7 +1 2 i 0.866 0.374 0.166 1. 0 3.5 H 8 +1 2 i 0.821 0.387 -.063 1. 0 3.5 H 9 +1 2 i 0.635 0.143 0.728 1. 0 3.5 H 10 +1 2 i 0.384 0.162 0.748 1. 0 3.5 *end for ICSD #41202 *data for ICSD #27099 Coll Code 27099 Rec Date 1980/01/01 Mod Date 1999/01/19 Chem Name Manganese Sulfate(VI) Hydrate Structured Mn (S O4) (H2 O) Sum H2 Mn1 O5 S1 ANX ABX5 Min Name Szmikite D(calc) 2.94 Title Structure des sulfates monohydrates, monocliniques, des metaux de transition, M S O4 (H2 O) (M = Mn, Fe, Co, Ni et Zn) Author(s) le Fur, Y.;Coing-Boyat, J.;Bassi, G. Reference Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) (1966), 262, 632-635 Unit Cell 7.124(6) 7.663(4) 7.764(7) 90. 115.85(12) 90. Vol 381.44 Z 4 Space Group C 1 2/c 1 SG Number 15 Cryst Sys monoclinic Pearson mS36 Wyckoff f2 e2 c R Value 0.111 Red Cell C 5.231 5.231 7.764 107.27 107.27 94.175 190.718 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments Compound with mineral name: Szmikite The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1333 The structure has been assigned a PDF number (experimental powder diffraction data): 33-906 Structure type : MgSO4H2O X-ray diffraction (powder) At least one temperature factor missing in the paper. Position of 8 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Mn 1 +2 4 c 0.25 0.25 0 1. 0 S 1 +6 4 e 0 0.100(5) 0.25 1. 0 O 1 -2 4 e 0 0.609(9) 0.25 1. H2 O 2 -2 8 f 0.191(9) -.012(7) 0.342(9) 1. 0 O 3 -2 8 f 0.025(6) 0.203(8) 0.111(8) 1. 0 *end for ICSD #27099 |
2楼2012-10-16 22:18:43
