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DOE OSTI · 1272881

Materials Data on CsPbBr3 by Materials Project

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Abstract

CsPbBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent PbBr6 octahedra. All Cs–Br bond lengths are 4.25 Å. Pb2+ is bonded to six equivalent Br1- atoms to form PbBr6 octahedra that share corners with six equivalent PbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Br bond lengths are 3.01 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEBr-Cs-Pbcrystal structureCsPbBr3

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2020-07-16. Materials Data on CsPbBr3 by Materials Project. https://doi.org/10.17188/1272881

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