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DOE OSTI · 1290273

Materials Data on CaPbI4 by Materials Project

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Abstract

CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–I bond distances ranging from 3.07–3.28 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Pb–I bond distances ranging from 3.03–3.20 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Pb2+ atom.

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36 MATERIALS SCIENCECa-I-PbCaPbI4crystal structure

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2020-04-29. Materials Data on CaPbI4 by Materials Project. https://doi.org/10.17188/1290273

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