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Ca (high pressure phase) H. Olijnykn, et al., Phys. Lett. A 100 (1984) 191. download data file: [Ca-simple_cubic.BS] This structure is very simple. It consists of one atom at each corner of a cubic unitcell. Packing density is 1 atom/unitcell. |
Face-Centerd Cubic (FCC) / Cubic Closest Packed (CCP)
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Cu W.L. Bragg, Phil. Mag. 28 (1914) 255. download data file: [Cu-fcc.BS] This is one of the closet packed structure. The picture on the left is viewing the structure from the body diagonal direction. In this direction, this structure can be viewed as layers stacked with three repeating staggerd sequence -A-B-C-A-B-C-. |
Hexagonal Closest Packed Structure
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Zn A. W. Hull, et al., Phys. Rev. 17 (1921) 266. download data file: [Zn-hcp_2011.BS] This is the other closest packed structure. On the contrary to the FCC structure, this structure consists of two staggered layers sequnce -A-B-A-B-. |
Common structures
CsCl Structure
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CsCl W. P. Davey, et al., Phys. Rev. 17 (1921) 403. download data file: [CsCl.BS] This structure consists of a primitive cubic cell with two different atoms at different sites at the corner and centers of the cube. |
NaCl Structure
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NaCl W. H. Bragg, et al., Philo. Mag. 26 (1913) 210. download data file: [NaCl.BS] This structure consists of a face-centered cubic cell with alternating sequence of Na+ and Cl- ions along x, y and z directions. Na+ at 0 0 0 + face-centered traslations Cl- at 1/2 1/2 1/2 + face-centered traslations |
Fluorite Structure
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CaF2 W. Gerlach, Physikalische Zeitschrift 23 (1922) 114. download data file: [CaF2.BS] This structure consists of a face-centered cubic cell with Ca on the corners and face-centers and F in the centers of the eight octnats. F is tetrahedtrally coorinated by Ca and Ca is octahedrally coordinated by F. |
Diamond Structure
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C (diamond) W. H. Hull, et al., Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie 63 (1913) 557. download data file: [diamond.BS] This structure consists of a face-centered cubic cell. C+ at 0 0 0 + face-centered traslations C- at 1/4 1/4 1/4 + face-centered traslations All the carbon atoms have the tetrahedral coordination. |
Zinc blend (ZnS) Structure
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ZnS (zinc blend / sphalerite) W. Gerlach, Physikalische Zeitschrift 23 (1922) 114. download data file: [ZnS-Zinc_Blend(Sphalerite).BS] This structure consists of a face-centered cubic cell. The positions of atoms are the same as those of the diamond structure, but the two of the unique positions are occupied by dufferent kind of atoms. Zn+ at 0 0 0 + face-centered traslations S- at 1/4 1/4 1/4 + face-centered traslations Both Zn and S atoms have the tetrahedral coordination. |
Wurtzite (ZnS) Structure
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ZnS (wurtzite) G. Aminoff, Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie 58 (1923) 203. download data file: [ZnS-Wurtzite2H.BS ] This is another structure of ZnS. Like zinc blend, both Zn and S atoms are tetragonally coordinated each other. However, unlike zinc blend, Zn-S distances of wurtzite are not identical and wurtzite crystallizes in a hexagonal cell. sequence of Na+ and Cl- ions along x, y and z directions. |
Perovskite Structure
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CaTiO3 T. Barth, Norsk Geologisk Tidsskrift 8 (1925) 201. download data file: [CaTiO3.BS ] This structure consits of TiO6 octahedra at the corners of a cubic cell and Ca at the body center. |
Rhenium trioxide Structure
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ReO3 K. Meisel, Zeitschrift fuer Anorganische und Allgemeine Chemie 207 (1932) 121. download data file: [ReO3.BS ] This structure is quite similar to the perovskite structure. However, the structure consists of only corner shared metal oxide (MO6) octahedra, and no atoms at the site surrounded by those octahedra. |
Spinel Structure
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MgAl2O4 W. H. Bragg, Nature 95 (1915) 561. download data file: [MgAl2O4.BS ] This structure consits of complex linkages of MgO4 tetrahedra and AlO6 octahedras in a cubic cell. |
Pyrochlore Structure
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Y2Ti2O7 W. Ji. Becker, et al., Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie 24 (1969) 259. download data file: [Y2Ti2O7.BS ] This structure consits of complex linkages of OY4 tetrahedra and TiO6 octahedras in a cubic cell. |
Rutile Structure
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TiO2 W. H. Baur, et al., Acta Crystallographica B 27 (1971) 2133. download data file: [TiO2-rutile.BS ] This structure consits of corner-shared TiO6 octahedra in a tetragonal cell. |
Anatase Structure
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TiO2 M. Horn, et al., Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie 136 (1972) 273. download data file: [TiO2-anatase.BS ] This structure consits of edge-shared TiO6 octahedra in a tetragonal cell. |
