Classification of ABO3 perovskite solids: a machine learning study

Pilania, G.; Balachandran, P.V.; Gubernatis, J.E.; Lookman, T.

doi:10.1107/S2052520615013979

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
Crystal structures of (a) the perovskite class and (b)–(d) the non-perovskite class. (a) Perovskite with three-dimensional network of corner-sharing BO₆ octahedral units (e.g. SrTiO₃). (b) Hexagonal non-perovskite with face-sharing octahedral units (e.g. BaMnO₃). (c) Ilmenite non-perovskite with edge-sharing octahedral units (e.g. FeTiO₃). (d) Calcite non-perovskite with no octahedral unit (e.g. CaCO₃). Note that there are a few other non-perovskite structure types, such as aragonite, which we do not show here. We also include distorted perovskites (with tilted and rotated BO₆ octahedral units) in the same category as perovskites throughout this work.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 71| Part 5| September 2015| Pages 507-513

doi:10.1107/S2052520615013979

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