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lclrabbit铜虫 (小有名气)
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求助晶格常数
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| 能帮我查一下碳酸钙(CaCO3)的晶格常数,原子坐标,空间群吗?谢谢大家! |
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data for ICSD #150 Coll Code 150 Rec Date 1980/01/01 Chem Name Calcium Carbonate Structured Ca C O3 Sum C1 Ca1 O3 ANX ABX3 D(calc) 2.77 Title Crystal structure of Ca C O3(II), a high-pressure metastable phase calcium carbonate Author(s) Merrill, L.;Bassett, W.A. Reference Acta Crystallographica B (24,1968-38,1982) (1975), 31, 343-349 Unit Cell 6.334(20) 4.948(15) 8.033(25) 90. 107.9 90. Vol 239.57 Z 4 Space Group P 1 21/c 1 SG Number 14 Cryst Sys monoclinic Pearson mP20 Wyckoff e5 R Value .078 Red Cell P 4.948 6.334 8.033 107.9 90 90 239.573 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Pressure in MPa: 1800 Atom # OX SITE x y z SOF H ITF(B) Ca 1 +2 4 e 0.234(2) 0.738(2) 0.217(1) 1. 0 0.48 C 1 +4 4 e 0.260(8) 0.253(9) 0.504(3) 1. 0 0.93 O 1 -2 4 e 0.380(7) 0.156(3) 0.637(3) 1. 0 1.5 O 2 -2 4 e 0.134(7) 0.088(4) 0.381(3) 1. 0 2.13 O 3 -2 4 e 0.221(6) 0.490(4) 0.467(3) 1. 0 1.31 *end for ICSD #150 data for ICSD #15194 Coll Code 15194 Rec Date 1980/01/01 Mod Date 1997/11/10 Chem Name Calcium Carbonate Structured Ca C O3 Sum C1 Ca1 O3 ANX ABX3 Min Name Aragonite D(calc) 2.93 Title Crystal structures of aragonite, strontianite, and witherite Author(s) de Villiers, J.P.R. Reference American Mineralogist (1971), 56, 758-766 Unit Cell 4.9614(3) 7.9671(4) 5.7404(4) 90. 90. 90. Vol 226.91 Z 4 Space Group P m c n SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c3 R Value .031 Red Cell P 4.961 5.740 7.967 89.999 89.999 90 226.906 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: Aragonite The structure has been assigned a PDF number: 41-1475 Atom # OX SITE x y z SOF H Ca 1 +2 4 c 0.25 0.4150(1) 0.7597(3) 1. 0 C 1 +4 4 c 0.25 0.7622(4) -.0862(10) 1. 0 O 1 -2 4 c 0.25 0.9225(4) -.0962(9) 1. 0 O 2 -2 8 d 0.4736(4) 0.6810(3) -.0862(5) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Ca1 Ca2+ 0.0062(1) 0.0021(1) 0.0063(4) 0 0 0.0001(2) C1 C4+ 0.0065(9) 0.0027(3) 0.0025(25) 0 0 -.0006(3) O1 O2- 0.0122(9) 0.0028(3) 0.0086(18) 0 0 -.0011(5) O2 O2- 0.0053(5) 0.0042(2) 0.0069(12) 0.0008(3) -.0001(5) -.003(4) *end for ICSD #15194 *data for ICSD #15198 Coll Code 15198 Rec Date 1980/01/01 Mod Date 1997/11/10 Chem Name Calcium Carbonate Structured Ca C O3 Sum C1 Ca1 O3 ANX ABX3 Min Name Aragonite D(calc) 2.93 Title Refinement of the crystal structure of aragonite Author(s) dal Negro, A.;Ungaretti, L. Reference American Mineralogist (1971), 56, 768-772 Unit Cell 4.9616(2) 7.9705(6) 5.7394(4) 90. 90. 90. Vol 226.97 Z 4 Space Group P m c n SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c3 R Value .022 Red Cell P 4.961 5.739 7.970 89.999 89.999 90 226.973 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments PFD 42-1475 Compound with mineral name: Aragonite Atom # OX SITE x y z SOF H Ca 1 +2 4 c 0.25 0.41501(1) 0.2403(1) 1. 0 C 1 +4 4 c 0.25 0.7622(45) 0.0862(10) 1. 0 O 1 -2 4 c 0.25 0.9225(4) 0.0962(9) 1. 0 O 2 -2 8 d 0.4736(4) 0.6810(3) 0.0862(5) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Ca1 Ca2+ 0.0062(1) 0.0021(1) 0.0063(4) 0 0 0.0001(2) C1 C4+ 0.0065(9) 0.0027(3) 0.0025(25) 0 0 -.0006(5) O1 O2- 0.0122(9) 0.0028(3) 0.0086(18) 0 0 -.0011(5) O2 O2- 0.0053(5) 0.0042(2) 0.0069(12) 0.0008(3) -.0001(5) -.0003(4) *end for ICSD #15198 data for ICSD #15879 Coll Code 15879 Rec Date 1980/01/01 Mod Date 1999/01/19 Chem Name Calcium Carbonate Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Vaterite D(calc) 2.65 Title On the structure of vaterite, Ca C O3 Author(s) Kamhi, S.R. Reference Acta Crystallographica (1,1948-23,1967) (1963), 16, 770-772 Unit Cell 4.13(1) 4.13(1) 8.49(2) 90. 90. 120. Vol 125.41 Z 2 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP10 Wyckoff k h2 a R Value .16 Red Cell P 4.13 4.13 8.49 90 90 119.999 125.412 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments PDF 33-268, 6-fold true cell: 7.16, 16.98 Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Compound with mineral name: Vaterite The structure has been assigned a PDF number: 33-268 Calculated density unusual but tolerable. Atom # OX SITE x y z SOF H ITF(B) Ca 1 +2 2 a 0 0 0 1. 0 6.8 C 1 +4 6 h 0.29 0.58 0.25 0.33 0 6.8 O 1 -2 6 h 0.12(2) 0.24(2) 0.25 0.33 0 6.8 O 2 -2 12 k 0.38(1) 0.76(1) 0.12 0.33 0 6.8 *end for ICSD #15879 ta for ICSD #16710 Coll Code 16710 Rec Date 1980/01/01 Mod Date 1997/11/10 Chem Name Calcium Carbonate Structured Ca C O3 Sum C1 Ca1 O3 ANX ABX3 Min Name Calcite D(calc) 2.71 Title Interatomic Distances and Thermal Anisotropy in Sodium Nitrate Calcite Author(s) Sass, R.L.;Vidale, R.;Donohue, J. Reference Acta Crystallographica (1,1948-23,1967) (1957), 10, 567-570 Unit Cell 4.989 4.989 17.062 90. 90. 120. Vol 367.78 Z 6 Space Group R -3 c H SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e b a Red Cell RH 4.989 4.989 6.375 66.965 66.965 60 122.593 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Compound with mineral name: Calcite The structure has been assigned a PDF number: 5-586 New refinement based on previously measured intensities No R value given in the paper. 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. A site occupation is implausible or meaningless but agrees with the paper. Atom # OX SITE x y z SOF H Ca 1 +2 6 b 0 0 0 1. 0 C 1 +4 6 a 0 0 0.25 1. 0 O 1 -2 18 e 0.2593(8) 0 0.25 1. 0 *end for ICSD #16710 *data for ICSD #18127 Coll Code 18127 Rec Date 1980/01/01 Mod Date 1999/01/19 Chem Name Calcium Carbonate - Mue Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Vaterite D(calc) 1.77 Title Struktur und Fehlordnung des Vaterits Author(s) Meyer, H.-J. Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1969), 128, 183-212 Unit Cell 7.148(8) 7.148(8) 16.949(36) 90. 90. 120. Vol 749.97 Z 8 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP40 Wyckoff l k j2 a R Value .113 Red Cell P 7.148 7.148 16.949 90 90 119.999 749.97 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Compound with mineral name: Vaterite The structure has been assigned a PDF number: 33-268 Calculated density unusual but tolerable. 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 Ca 1 +2 2 a 0 0 0 0.572 0 Ca 2 +2 12 k 0.0135(30) -.0135(30) 0 0.572 0 C 1 +4 12 j 0.3134 0.3806 0.25 0.6668 0 O 1 -2 12 j 0.291(10) 0.5255(85) 0.25 0.6668 0 O 2 -2 24 l 0.325(10) 0.308(10) 0.0548(13) 0.6668 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Ca1 Ca2+ 0.0358(30) 0.0358 0.00126(20) 0.0179 0 0 Ca2 Ca2+ 0.0193(30) 0.0193(30) 0.00158(30) 0.0096 0 0 C1 C4+ 0 0.202(80) 0 0 0 0 O1 O2- 0.336(20) 0.200(9) 0.0079(40) 0.259(10) 0 0 O2 O2- 0.0116(70) 0.073(14) 0.0071(20) -.013(13) -.008(7) 0.005(7) *end for ICSD #18127 有很多 不知道你要哪种结构得 |
2楼2007-05-19 15:50:56
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data for ICSD #18165 Coll Code 18165 Rec Date 1980/01/01 Mod Date 2000/07/15 Chem Name Calcium Carbonate Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Calcite D(calc) 2.72 Title Position and termal parameters of oxygen atoms in calcite Author(s) Chessin, H.;Hamilton, W.C.;Post, B. Reference Acta Crystallographica (1,1948-23,1967) (1965), 18, 689-693 Unit Cell 4.9910(3) 4.9910(3) 16.9719(20) 90. 90. 120. Vol 366.13 Z 6 Space Group R -3 c H SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e b a R Value .023 Red Cell RH 4.991 4.991 6.348 66.854 66.854 60 122.044 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Temperature 240 K for cell parameters Compound with mineral name: Calcite The structure has been assigned a PDF number: 5-586 Temperature in Kelvin: 215 At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ca 1 +2 6 b 0 0 0 1. 0 C 1 +4 6 a 0 0 0.25 1. 0 O 1 -2 18 e 0.25708(38) 0 0.25 1. 0 *end for ICSD #18165 data for ICSD #27827 Coll Code 27827 Rec Date 1980/01/01 Mod Date 1999/01/19 Chem Name Calcium Carbonate - Mue Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Vaterite D(calc) 2.65 Title Ueber Vaterit und seine Struktur. Author(s) Meyer, H.-J. Reference Fortschritte der Mineralogie (1960), 38, 186-187 Unit Cell 4.13 7.15 8.48 90. 90. 90. Vol 250.41 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 a Red Cell P 4.13 7.15 8.48 90 90 90 250.41 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments PDF 33-268, cp. 18127 Compound with mineral name: Vaterite The structure has been assigned a PDF number: 33-268 Calculated density unusual but tolerable. No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ca 1 +2 4 a 0 0 0 1. 0 C 1 +4 4 c 0.157 0.6667 0.25 1. 0 O 1 -2 4 c 0.471 0.6667 0.25 1. 0 O 2 -2 8 d 0 0.6667 0.118 1. 0 *end for ICSD #27827 *data for ICSD #28827 Coll Code 28827 Rec Date 1980/01/01 Mod Date 1997/11/10 Chem Name Calcium Carbonate Structured Ca C O3 Sum C1 Ca1 O3 ANX ABX3 Min Name Calcite D(calc) 2.73 Title A Redetermination of the Carbon - Oxygen Distance in Calcite and the Nitrogen - Oxygen Distance in Sodium Nitrate Author(s) Elliott, N. Reference Journal of the American Chemical Society (1937), 59, 1380-1382 Unit Cell 6.36 6.36 6.36 46.1 46.1 46.1 Vol 121.86 Z 2 Space Group R -3 c RS SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e b a Red Cell RR 4.980 4.980 6.36 66.95 66.95 60 121.857 Trans Red -1.000 0.000 1.000 / 0.000 -1.000 1.000 / 0.000 0.000 1.000 Comments Compound with mineral name: Calcite The structure has been assigned a PDF number: 5-586 No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ca 1 +2 2 b 0.25 0.25 0.25 1. 0 C 1 +4 2 a 0 0 0 1. 0 O 1 -2 6 e 0.2635(11) -.26351 0 1. 0 *end for ICSD #28827 *data for ICSD #32100 Coll Code 32100 Rec Date 1987/03/16 Mod Date 1997/11/10 Chem Name Calcium Carbonate Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Aragonite D(calc) 2.93 Title Neutron diffraction refinement of the crystal structure of Aragonite Author(s) Jarosch, D.;Heger, G. Reference TMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-) (1986), 35, 127-131 Unit Cell 4.9611(4) 7.9672(6) 5.7407(4) 90. 90. 90. Vol 226.91 Z 4 Space Group P m c n SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c3 R Value .014 Red Cell P 4.961 5.740 7.967 89.999 89.999 90 226.907 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: Aragonite Neutron diffraction (single crystal) The structure has been assigned a PDF number: 41-1475 Atom # OX SITE x y z SOF H Ca 1 +2 4 c 0.25 0.41508(5) 0.24046(8) 1. 0 C 1 +4 4 c 0.25 0.76211(4) 0.08518(6) 1. 0 O 1 -2 4 c 0.25 0.92224(4) 0.09557(8) 1. 0 O 2 -2 8 d 0.47347(5) 0.68065(3) 0.08726(5) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Ca1 Ca2+ 0.00676(12) 0.00264(5) 0.00505(9) 0 0 0.00011(6) C1 C4+ 0.00450(8) 0.00226(3) 0.00304(6) 0 0 0.00004(4) O1 O2- 0.01152(12) 0.00213(4) 0.00664(8) 0 0 -.00032(5) O2 O2- 0.00518(72) 0.00365(3) 0.00700(6) 0.00114(4) -.00012(6) 0.00046(3) *end for ICSD #32100 data for ICSD #37241 Coll Code 37241 Rec Date 1984/09/10 Mod Date 2003/04/01 Chem Name Calcium Carbonate Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Calcite D(calc) 2.73 Title The crystal structures of some carbonates of the calcite group Author(s) Wyckoff, R.W.G. Reference American Journal of Science, Serie 4(-1920) (1920), 50, 317-360 Transactions of the Royal Society of London. A (1915), 215, 253-274 Unit Cell 6.36 6.36 6.36 46.1 46.1 46.1 Vol 121.86 Z 2 Space Group R -3 c RS SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e b a Red Cell RR 4.980 4.980 6.36 66.95 66.95 60 121.857 Trans Red -1.000 0.000 1.000 / 0.000 -1.000 1.000 / 0.000 0.000 1.000 Comments O-position determined by W H Bragg (2nd reference) Compound with mineral name: Calcite The structure has been assigned a PDF number: 5-586 X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ca 1 +2 2 b 0.25 0.25 0.25 1. 0 C 1 +4 2 a 0 0 0 1. 0 O 1 -2 6 e 0.25(1) -.25 0 1. 0 *end for ICSD #37241 *data for ICSD #280991 Coll Code 280991 Rec Date 2003/04/01 Chem Name Calcium Carbonate Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Aragonite D(calc) 2.93 Title On the structure of aragonite - Lawrence Bragg revisited Author(s) Bevan, D.J.M.;Rossmanith, E.;Mylrea, D.K.;Ness, S.E.;Taylor, M.R.; Cuff, C. Reference Acta Crystallographica B (39,1983-) (2002), 58, 448-456 Unit Cell 5.7394(4) 4.9616(2) 7.9700(5) 89.999(4) 90.012(5) 89.996(4) Vol 226.96 Z 4 Space Group P -1 SG Number 2 Cryst Sys triclinic Pearson aP20 Wyckoff i10 R Value .026 Red Cell P 4.961 5.739 7.97 90.012 90.000 90.003 226.959 Trans Red 0.000 -1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 1.000 Comments Compound with mineral name: Aragonite Structure determined on a twinned crystal Atom # OX SITE x y z SOF H ITF(U) Ca 1 +2 2 i 0.74101(3) 0.24923(5) 0.58465(2) 1. 0 0.008421(18 Ca 2 +2 2 i 0.23969(3) 0.24995(5) 0.91478(2) 1. 0 0.007976(18 C 1 +4 2 i 0.41592(16) 0.7540(2) 0.76281(10) 1. 0 0.00583(8) C 2 +4 2 i 0.91378(16) 0.7482(2) 0.73876(10) 1. 0 0.01006(9) O 1 -2 2 i 0.40398(12) 0.7519(2) 0.92178(8) 1. 0 0.01237(8) O 2 -2 2 i 0.90486(12) 0.7500(2) 0.57719(8) 1. 0 0.01184(8) O 3 -2 2 i 0.4128(2) 0.52529(17) 0.68209(10) 1. 0 0.01140(8) O 4 -2 2 i 0.9109(2) 0.97523(17) 0.8180(1) 1. 0 0.01231(9) O 5 -2 2 i 0.41298(18) 0.97498(16) 0.68004(10) 1. 0 0.00951(8) O 6 -2 2 i 0.91495(18) 0.52853(15) 0.82219(9) 1. 0 0.01270(9) *end for ICSD #280991 |
3楼2007-05-19 15:51:41