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Title: Materials Data on CaPbI4 by Materials Project

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 CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with three equivalent PbI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with three equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Ca–I bond distances ranging from 3.06–3.26 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with two equivalent PbI6 octahedra, corners with three equivalent CaI6 octahedra, an edgeedge with one PbI6 octahedra, and edges with three equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are four 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 distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the fourthmore » I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb2+ atom.« less

Publication Date:
Other Number(s):
mp-755977
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:
1290282
DOI:
10.17188/1290282

Citation Formats

The Materials Project. Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290282.
The Materials Project. Materials Data on CaPbI4 by Materials Project. United States. doi:10.17188/1290282.
The Materials Project. 2020. "Materials Data on CaPbI4 by Materials Project". United States. doi:10.17188/1290282. https://www.osti.gov/servlets/purl/1290282. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290282,
title = {Materials Data on CaPbI4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with three equivalent PbI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with three equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Ca–I bond distances ranging from 3.06–3.26 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with two equivalent PbI6 octahedra, corners with three equivalent CaI6 octahedra, an edgeedge with one PbI6 octahedra, and edges with three equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are four 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 distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb2+ atom.},
doi = {10.17188/1290282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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