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The Role of Goldschmidt’s Tolerance Factor in the Formation of A 2 BX 6 Double Halide Perovskites and its Optimal Range
Author(s) -
Fedorovskiy Alexander E.,
Drigo Nikita A.,
Nazeeruddin Mohammad Khaja
Publication year - 2020
Publication title -
small methods
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 4.66
H-Index - 46
ISSN - 2366-9608
DOI - 10.1002/smtd.201900426
Subject(s) - perovskite (structure) , halide , octahedron , materials science , phase (matter) , chemistry , crystallography , crystal structure , inorganic chemistry , organic chemistry
Vacancy‐ordered double perovskites is a new branch of lead‐free halide perovskites with properties promising for photovoltaic application. In this study, data about the crystal structure of 170 known A 2 BX 6 ( X = I, Br, Cl, F) are collected and analyzed to solve a question of applicability of the Goldschmidt’s tolerance factor and octahedral factor to double perovskites. It is found that Goldschmidt’s tolerance factor is applicable for double perovskites in analog with ABX 3 perovskites. Suggested optimal ranges of Goldschmidt’s factor expand the geometrical approach from ABX 3 perovskites to A 2 BX 6 double perovskites. The result is useful for up to 796 new full inorganic compounds having double‐perovskite structure and designing new hybrid organic–inorganic double perovskites.