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cenwanglai榮譽(yù)版主 (知名作家)
老和山猥瑣派九段
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[求助]
求Bassanite 半水石膏.cif文件,或者ICSD導(dǎo)出的包含點(diǎn)群和原子坐標(biāo)的文件。
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I2空間群, a= 12.0317, b= 6.9269, c= 12.6712 如果多查了幾個(gè),希望都貼出來,我來判斷哪個(gè)合適。 第一個(gè)給出完整結(jié)果的,酬謝50金幣。其它給予協(xié)助的,視情況而定。 |
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擦,不能加附件,直接粘吧 *data for ICSD #15812 Coll Code 15812 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Gallium Oxide Sulfate(VI) Hydrate (9/7.5/6/13.5) Structured ((Ga2 O3)3 (S O3)4 (H2 O)9)1.5 Sum H27 Ga9 O45 S6 ANX A2B3X15 D(calc) 3.4 Title On the crystal structure of a basic gallium sulfate related to alunite Author(s) Johansson, G. Reference Arkiv foer Kemi (1963), 20, 343-352 Unit Cell 7.178 7.178 17.17 90. 90. 120. Vol 766.14 Z 1 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR29 Wyckoff h2 d c2 a R Value .099 Red Cell RH 7.066 7.066 7.066 61.049 61.049 61.049 255.38 Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-0446 The structure has been assigned a PDF number (experimental powder diffraction data): 16-321 X-ray diffraction from single crystal Position of 27 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) Ga 1 +3 9 d 0.5 0 0.5 1. 0 1.5 S 1 +6 6 c 0 0 0.3063 1. 0 1.8 O 1 -2 6 c 0 0 0.3919 1. 0 1.8 O 2 -2 18 h 0.2214 -.2214 -.0561 1. 0 2. O 3 -2 18 h 0.1276 -.1276 0.1355 1. 0 2.5 O 4 -2 3 a 0 0 0 1. 0 3. *end for ICSD #15812 |
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再粘一個(gè) *data for ICSD #79528 Coll Code 79528 Rec Date 1996/10/14 Mod Date 2003/04/01 Chem Name Calcium Sulfate(VI) Hemihydrate Structured Ca (S O4) (H2 O)0.5 Sum H1 Ca1 O4.5 S1 ANX A2B2X9 Min Name Bassanite D(calc) 2.74 Title Investigation of the crystal structure of gamma-Ca S O4, Ca S O4 . 0.5(H2 O), and Ca S O4 . 0.6(H2 O) by powder diffraction methods Author(s) Bezou, C.;Nonat, A.;Mutin, J.C.;Norlund Christensen, A.;Lehmann, M.S. Reference Journal of Solid State Chemistry (1995), 117, 165-176 Unit Cell 12.0317(1) 6.9272(2) 12.6711(3) 90. 90.27(1) 90. Vol 1056.07 Z 12 Space Group I 1 2 1 SG Number 5 Cryst Sys monoclinic Pearson mS90 Wyckoff c18 b a2 R Value .077 Red Cell I 6.927 9.379 9.417 79.599 68.420 68.328 528.037 Trans Red 0.000 -1.000 0.000 / 0.500 -0.500 0.500 / -0.500 -0.500 0.500 Comments Compound with mineral name: Bassanite The structure has been assigned a PDF number (calculated powder diffraction data): 01-083-0438 The structure has been assigned a PDF number (experimental powder diffraction data): 41-224 Rietveld profile refinement applied Synchrotron radiation (powder) Structure type : CaSO4(H2O).5 Position of 12 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) S 1 +6 4 c 0.001(1) 0.003(2) 0.254(1) 1. 0 0.8(1) S 2 +6 4 c 0.724(1) 0.172(2) 0.418(1) 1. 0 0.8(1) S 3 +6 4 c 0.275(1) 0.183(2) 0.086(1) 1. 0 0.9(1) Ca 1 +2 2 b 0 0.003(2) 0.5 1. 0 0.5(1) Ca 2 +2 4 c 0.720(1) 0.164(2) 0.158(1) 1. 0 0.5(1) Ca 3 +2 4 c 0.263(1) 0.206(2) 0.336(1) 1. 0 0.4(1) Ca 4 +2 2 a 0 0 0 1. 0 0.3(1) O 1 -2 4 c 0.076(1) 0.144(3) 0.309(2) 1. 0 1.0(1) O 2 -2 4 c 0.066(2) 0.870(3) 0.186(2) 1. 0 0.9(2) O 3 -2 4 c -.069(2) 0.108(3) 0.176(1) 1. 0 1.0(2) O 4 -2 4 c -.063(2) 0.889(3) 0.331(2) 1. 0 0.9(2) O 5 -2 4 c 0.737(2) 0.306(3) 0.330(1) 1. 0 0.9(1) O 6 -2 4 c 0.635(1) 0.227(4) 0.495(1) 1. 0 1.0(2) O 7 -2 4 c 0.824(1) 0.157(4) 0.485(2) 1. 0 1.0(2) O 8 -2 4 c 0.700(2) -.016(3) 0.365(2) 1. 0 1.0(1) O 9 -2 4 c 0.236(2) 0.349(3) 0.147(2) 1. 0 1.1(2) O 10 -2 4 c 0.378(1) 0.241(3) 0.028(2) 1. 0 0.6(2) O 11 -2 4 c 0.196(2) 0.099(3) 0.009(1) 1. 0 0.7(2) O 12 -2 4 c 0.300(2) 0.043(3) 0.169(1) 1. 0 0.8(1) O 13 -2 4 c 0.044(2) 0.481(4) 0.650(2) 1. H2 2.5(4) O 14 -2 2 a 0 0.347(5) 0 1. H2 2.2(6) *end for ICSD #79528 樓主對不對啊 |
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*data for ICSD #92947 Coll Code 92947 Rec Date 2003/04/01 Chem Name Calcium Sulfate(VI) Hemihydrate Structured Ca (S O4) (H2 O)0.5 Sum H1 Ca1 O4.5 S1 ANX A2B2X9 Min Name Bassanite D(calc) 2.74 Title The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate (Ca S O4 * 0.5(H2 O)) Author(s) Ballirano, P.;Maras, A.;Meloni, S.;Caminiti, R. Reference European Journal of Mineralogy (1,1989-) (2001), 13, 985-993 Unit Cell 12.0350(5) 6.9294(3) 12.6705(4) 90 90.266(3) 90 Vol 1056.65 Z 12 Space Group I 1 2 1 SG Number 5 Cryst Sys monoclinic Pearson mS90 Wyckoff c18 b a2 R Value .028 Red Cell I 6.929 9.380 9.418 79.612 68.415 68.324 528.325 Trans Red 0.000 -1.000 0.000 / 0.500 -0.500 0.500 / -0.500 -0.500 0.500 Comments Compound with mineral name: Bassanite The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-2787 Rietveld profile refinement applied Structure type : CaSO4(H2O).5 X-ray diffraction (powder) Position of 12 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) Ca 1 +2 2 a 0. 0.500 0. 1. 0 0.91(5) Ca 2 +2 2 b 0.5 0.011(2) 0. 1. 0 0.91(5) Ca 3 +2 4 c 0.2380(5) 0.199(2) 0.1677(8) 1. 0 0.91(5) Ca 4 +2 4 c 0.2217(6) 0.165(2) 0.6648(8) 1. 0 0.91(5) S 1 +6 4 c -0.0016(8) 0.499(2) 0.2493(6) 1. 0 0.75(6) S 2 +6 4 c 0.2247(7) 0.164(2) 0.9183(8) 1. 0 0.75(6) S 3 +6 4 c 0.2282(8) 0.185(2) 0.4146(8) 1. 0 0.75(6) O 1 -2 4 c 0.127(1) 0.211(3) 0.984(1) 1. 0 0.90(7) O 2 -2 4 c 0.125(1) 0.230(3) 0.473(2) 1. 0 0.90(7) O 3 -2 4 c 0.074(1) 0.616(3) 0.315(1) 1. 0 0.90(7) O 4 -2 4 c 0.075(1) 0.620(3) 0.816(1) 1. 0 0.90(7) O 5 -2 4 c 0.196(1) 0.044(3) 0.332(1) 1. 0 0.90(7) O 6 -2 4 c 0.205(2) -0.015(3) 0.858(1) 1. 0 0.90(7) O 7 -2 4 c 0.057(1) 0.366(3) 0.178(1) 1. 0 0.90(7) O 8 -2 4 c 0.058(1) 0.376(2) 0.673(1) 1. 0 0.90(7) O 9 -2 4 c 0.272(2) 0.359(3) 0.361(1) 1. 0 0.90(7) O 10 -2 4 c 0.238(1) 0.317(3) 0.838(1) 1. 0 0.90(7) O 11 -2 4 c 0.319(1) 0.161(3) 0.991(1) 1. 0 0.90(7) O 12 -2 4 c 0.308(1) 0.103(3) 0.491(1) 1. 0 0.90(7) O 13 -2 2 a 0. 0.843(4) 0. 1.000 0 6.4(3) O 14 -2 4 c 0.953(2) 0.004(4) 0.353(2) 1.000 0 6.4(3) *end for ICSD #92947 |
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