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Title: Materials Data on CaPbI4 by Materials Project

Abstract

CaPbI4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent PbI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.15 Å) and two longer (3.18 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.24 Å) and two longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.

Publication Date:
Other Number(s):
mp-755056
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaPbI4; Ca-I-Pb
OSTI Identifier:
1289749
DOI:
10.17188/1289749

Citation Formats

The Materials Project. Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289749.
The Materials Project. Materials Data on CaPbI4 by Materials Project. United States. doi:10.17188/1289749.
The Materials Project. 2020. "Materials Data on CaPbI4 by Materials Project". United States. doi:10.17188/1289749. https://www.osti.gov/servlets/purl/1289749. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1289749,
title = {Materials Data on CaPbI4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPbI4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent PbI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.15 Å) and two longer (3.18 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.24 Å) and two longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.},
doi = {10.17188/1289749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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