晶体结构查询

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Halite Cryst Sys Cubic SG F m -3 m(225) Unit Cell 5.4533(9) 5.4533(9) 5.4533(9) 90 90 90 Vol 162.17 Z=8 Formula：NaCl Na 4a (0 0 0) Cl 4b (½, ½, ½ ) In the halite structure, one kind of ion occur s at the points of a face-centered cubic lattice and the other kind of ion occurs midway between each pair of the first kind along [100] directions. Each ion is in octahedral coordination with six ions of the opposite kind, rather than linked to one ion in particular.
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Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 b R Value .0309 Red Cell P 5.377 5.440 7.637 89.999 89.999 90 223.445 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments Rietveld profile refinement applied X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ca 1 +2 4 c 0 0.25 0.0167 1. 0 Ti 1 +4 4 b 0 0 0.5 1. 0 O 1 -2 4 c 0.4176 0.25 0.0038 1. 0 O 2 -2 8 d 0.2783 0.0422 0.2098 1. 0 *end for ICSD #50364
晶体结构数据查寻
http://icsdweb.fiz-karlsruhe.de/index.php
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*data for ICSD #50364 Coll Code 50364 Rec Date 1999/11/30 Chem Name Calcium Titanate Structured Ca (Ti O3) Sum Ca1 O3 Ti1 ANX ABX3 D(calc) 4.04 Title Synthesis and crystal structure refinement of (1-x)Ca Ti O3 (x)(La1/3Nd1/3) Ti O3 Author(s) Cho, N.W.;Sung, K.P.;Chang, S.-C. Reference RIST Yongu Nonmun (RIST Research Papers) (1998), 12, 116-123 Unit Cell 5.3779 7.6375 5.4401 90. 90. 90. Vol 223.45 Z 4
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Muscovite-1M Cryst Sys monoclinic SG C 1 2/m 1(12) Unit Cell 5.199 9.005 10.164 90. 101.3 90. Vol 466.62 Z=2 (K0.80 Na0.02 Ca0.01) (Al1.66 Fe0.06 Fe0.02 Mg0.28) (Si3.41 Al0.59) O10 (O H)2 Two sheets of linked SiO4 tetrhedra are juxtaposed with the vertices of the tetrahedra pointing inward; these vertices are cross-linked with Al; hrdoxyl groups, which are also present, complete the six-coordination of the Al. A firmly bound layer is thus produced with the base of the silica tetrahedra on both of its outer sides. The layer has a negative charge because Al is substituting for Si in some of the tetrahedra. This negative charge is compensated by potasium, or less commonly by sodium or calcium, ions that are located between the layers and serve to link the layers together.
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晶体结构描述 Diamond
Cryst Sys Cubic SG F d -3 m(227) Unit Cell 3.56679(9) 3.56679(9) 3.56679(9) 90 90 90 Vol 45.38 Z=8 Formula：C C 8a (0 0 0) Diamond is isometric, with each carbon atom linked tetrahrally to four neighboring carbon atoms. The close three-dimensional covalent linking completely the outer eletron shell for each atpm by sharing of electrons is manifested in the great hardness of diamond.
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Spinel Cryst Sys Cubic SG F d -3 m(225) Unit Cell 8.186(1) 8.186(1) 8.186(1) 90 90 90 Vol 548.55 Z=8 Formula: MgAl2O4 Mg 8a (0 0 0) Al 16d (0.625,0.625,0.625) O 32e (0.3860(1), 0.3860(1), 0.3860(1)) In the structure, the oxygen atoms lie in appromimately cubic closest packing. The 8A posiotion, which have the arrangement as the carbon atoms in diamond, are in fourfold coordination between a tetrthedral group of oxygen atoms; the 16B atБайду номын сангаасms are in sixfold coordination between octehedral groups of oxygen. In turn, each oxygen is linked to one A and three B atoms. In most minerals, the B metal ions are smaller then the A ions. MgAl2O4, LiMn2O4, MgFe2O4, Ti(Fe,Mg)2O4, FeFe2O4 MnMn2O4, BeAl2O4, FeCr2O4