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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 five I1- atoms to form distorted CaI5 trigonal bipyramids that share a cornercorner with one PbI6 pentagonal pyramid, edges with three equivalent PbI6 pentagonal pyramids, and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.09–3.19 Å. Pb2+ is bonded to six I1- atoms to form distorted PbI6 pentagonal pyramids that share corners with two equivalent PbI6 pentagonal pyramids, a cornercorner with one CaI5 trigonal bipyramid, an edgeedge with one PbI6 pentagonal pyramid, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Pb–I bond distances ranging from 3.16–3.39 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and twomore » equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-756136
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:
1290361
DOI:
10.17188/1290361

Citation Formats

The Materials Project. Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290361.
The Materials Project. Materials Data on CaPbI4 by Materials Project. United States. doi:10.17188/1290361.
The Materials Project. 2020. "Materials Data on CaPbI4 by Materials Project". United States. doi:10.17188/1290361. https://www.osti.gov/servlets/purl/1290361. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290361,
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 five I1- atoms to form distorted CaI5 trigonal bipyramids that share a cornercorner with one PbI6 pentagonal pyramid, edges with three equivalent PbI6 pentagonal pyramids, and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.09–3.19 Å. Pb2+ is bonded to six I1- atoms to form distorted PbI6 pentagonal pyramids that share corners with two equivalent PbI6 pentagonal pyramids, a cornercorner with one CaI5 trigonal bipyramid, an edgeedge with one PbI6 pentagonal pyramid, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Pb–I bond distances ranging from 3.16–3.39 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1290361},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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