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Structure quantitative map in application for AB2X4 system |
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| Authors: | AS Korotkov NM Alexandrov |
| Affiliation: | aLaboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, 630090, Novosibirsk 90, Russia bChair of Software Support, Tyumen State University, Tyumen 625000, Russia |
| 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. |
| Keywords: | Structure prediction Statistics Space mapping |
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