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DOE OSTI · 1754934

Materials Data on CsPbI3 by Materials Project

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Abstract

CsPbI3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent PbI6 octahedra. All Cs–I bond lengths are 4.54 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent PbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–I bond lengths are 3.21 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Pb2+ atoms.

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36 MATERIALS SCIENCEcrystal structureCs-I-PbCsPbI3

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2020-05-02. Materials Data on CsPbI3 by Materials Project. https://doi.org/10.17188/1754934

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