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[交流]
【求助】求助ICSD中的γ相Ca2SiO4的CIF文件
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| γ相Ca2SiO4属于单斜晶系，具有Pnam(62)空间群结构，晶格常数a=1.1371 nm，b=0．6782 nm，c=0．5091 nm.。小弟就有上面这些信息，谁有ICSD数据库能否帮我查一下γ相Ca2SiO4的CIF文件，拜托了！ |
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sunqlxy(金币+2):谢谢参与
sunqlxy(金币+6):谢谢您的帮助 2010-12-31 09:00:03
sunqlxy(金币+2):谢谢参与
sunqlxy(金币+6):谢谢您的帮助 2010-12-31 09:00:03
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*data for ICSD #68753 Coll Code 68753 Rec Date 1994/06/30 Mod Date 2006/04/01 Chem Name Dicalcium Silicate - Gamma Structured Ca2 (Si O4) Sum Ca2 O4 Si1 ANX AB2X4 Min Name Calcio-olivine D(calc) 2.97 Title Precision estimates of interatomic distances using site occupancies, ionization potentials and polarizability in Pbnm silicate olivines Author(s) della Giusta, A.;Ottonello, G.;Secco, L. Reference Acta Crystallographica B (39,1983-) (1990), 46, 160-165 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 5.078(2) 11.225(3) 6.760(2) 90. 90. 90. Vol 385.32 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP28 Wyckoff d c4 a Red Cell P 5.078 6.76 11.225 89.999 89.999 90 385.324 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments Sample 59, used for theor. predictions, cf. 68754 For refined data cf. 9095 Stable up to 700 K (2nd ref., Tomaszewski), 700-943 K: P21/n, m.p. 2400 K Compound with mineral name: Calcio-olivine The structure has been assigned a PDF number (calculated powder diffraction data): 01-080-0941 The structure has been assigned a PDF number (experimental powder diffraction data): 31-297 Structure calculated theoretically Structure type : Mg2SiO4 No R value given in the paper. Atom # OX SITE x y z SOF H Ca 1 +2 4 a 0 0 0 1. 0 Si 1 +4 4 c 0.4283 0.0959 0.25 1. 0 Ca 2 +2 4 c 0.9904 0.2809 0.25 1. 0 O 1 -2 4 c 0.7498 0.0926 0.25 1. 0 O 2 -2 4 c 0.2981 -.0392 0.25 1. 0 O 3 -2 8 d 0.2954 0.162 0.0567 1. 0 *end for ICSD #68753 |
2楼2010-12-30 22:01:34
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sunqlxy(金币+2):谢谢参与
sunqlxy(金币+2):谢谢参与
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γ相 Ca2SiO4属于单斜晶系，但是只有PBNM的,没有你说的那种.我选了一个最近的结构,给你上传了. http://www.vdisk.cn/down/index/5908229A8049 |
3楼2010-12-30 22:14:39
4楼2010-12-31 09:00:37
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小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
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*data for ICSD #81097 Coll Code 81097 Rec Date 1997/05/13 Mod Date 2006/04/01 Chem Name Dicalcium Silicate - Alpha' Structured Ca2 (Si O4) Sum Ca2 O4 Si1 ANX AB2X4 D(calc) 3.29 Title Rietveld crystal structure refinements, crystal chemistry and calculated powder diffraction data for the polymorphs of dicalcium silicate and related phases Author(s) Mumme, W.G.;Hill, R.J.;Bushnell, G.W.;Segnit, E.R. Reference Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-) (1995), 169(1), 35-68 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 6.7673(4) 5.5191(4) 9.3031(6) 90. 90. 90. Vol 347.47 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP28 Wyckoff d6 c R Value .036 Red Cell P 5.519 6.767 9.303 89.999 89.999 90 347.465 Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Stable up to 700 K (2nd ref., Tomaszewski), 700-943 K: P21/n, m.p. 2400 K The structure has been assigned a PDF number (calculated powder diffraction data): 01-086-0399 The structure has been assigned a PDF number (experimental powder diffraction data): 20-237 Rietveld profile refinement applied Synchrotron radiation (powder) Structure type : Sr2SiO4 Atom # OX SITE x y z SOF H ITF(B) Ca 1 +2 8 d 0.3344(5) 0.2815(18) 0.5725(4) 0.5 0 0.87(3) Ca 2 +2 8 d 0.9947(4) 0.2721(22) 0.2939(4) 0.5 0 0.74(3) Si 1 +4 4 c 0.7780(6) 0.25 0.5889(6) 1. 0 0.87(2) O 1 -2 8 d 0.9952(14) 0.3075(28) 0.5540(9) 0.5 0 1.18(5) O 2 -2 8 d 0.7485(19) 0.0424(25) 0.6939(16) 0.5 0 1.25(6) O 3 -2 8 d 0.6727(17) 0.1807(23) 0.4487(12) 0.5 0 1.52(6) O 4 -2 8 d 0.6939(23) 0.4845(32) 0.6474(16) 0.5 0 2.17(9) *end for ICSD #81097 |
5楼2011-01-06 17:01:24
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*data for ICSD #82997 Coll Code 82997 Rec Date 1998/06/26 Mod Date 2006/04/01 Chem Name Dicalcium Silicate - Alpha'h Structured Ca2 (Si O4) Sum Ca2 O4 Si1 ANX AB2X4 D(calc) 3.11 Title Rietveld crystal structure refinement from high temperature neutron powder diffraction data for the polymorphs of dicalcium silicate Author(s) Mumme, W.;Cranswick, L.;Chakoumakos, B. Reference Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-) (1996), 170(2), 171-188 Phase Transition (1992), 38, 127-220 Unit Cell 6.8709(4) 5.6010(4) 9.5563(7) 90. 90. 90. Vol 367.76 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP28 Wyckoff d6 c R Value .054 Red Cell P 5.601 6.870 9.556 89.999 89.999 90 367.764 Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Stable from 1430 to 1720 K (2nd ref., Tomaszewski), m.p. 2400 K Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-087-1259 The structure has been assigned a PDF number (experimental powder diffraction data): 31-298 Rietveld profile refinement applied Temperature in Kelvin: 1523 Structure type : Sr2SiO4 Atom # OX SITE x y z SOF H ITF(B) Ca 1 +2 8 d 0.3326(12) 0.2823(46) 0.5732(12) 0.5 0 4.67(31) Ca 2 +2 8 d 0.9879(16) 0.2952(49) 0.2989(10) 0.5 0 5.29(42) Si 1 +4 4 c 0.7831(13) 0.25 0.5891(9) 1. 0 2.72(18) O 1 -2 8 d 0.0050(12) 0.3081(23) 0.5545(10) 0.5 0 3.95(28) O 2 -2 8 d 0.7436(15) 0.0308(23) 0.7016(12) 0.5 0 3.62(28) O 3 -2 8 d 0.6658(11) 0.1901(17) 0.4449(10) 0.5 0 2.92(22) O 4 -2 8 d 0.7041(19) 0.5030(32) 0.6495(12) 0.5 0 4.47(32) *end for ICSD #82997 |
6楼2011-01-06 17:01:56
7楼2014-07-18 16:18:45
