Article ID Journal Published Year Pages File Type
1564290 Computational Materials Science 2006 5 Pages PDF
Abstract

Structure maps are constructed for AB2X4 (A = metal, B = three-valency element and X = O, S, Se, Te) system (>490 compounds). A way to improve the resolution of the maps is proposed. Crystal structure characteristic (symmetry) is represented on a quantitative scale (coordinate axe Z). The 3D structure diagram with approximating integral plane is constructed and a field of high symmetry compounds is specified with ion radii ratio R(A)/R(X) ≈ 0.60–0.85 and R(B)/R(X) ≈ 0.55–0.70.

Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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