Materials Data on Cs4PbBr6 by Materials Project
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https://www.osti.gov/servlets/purl/1199510/
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资源简介：
Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2015-07-28
