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Title: Materials Data on CaPbI6 by Materials Project

Abstract

CaPbI6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form distorted CaI5 square pyramids that share corners with two equivalent PbI5 square pyramids, an edgeedge with one CaI5 square pyramid, and a faceface with one PbI5 square pyramid. There are a spread of Ca–I bond distances ranging from 3.05–3.20 Å. Pb4+ is bonded to five I1- atoms to form PbI5 square pyramids that share corners with two equivalent CaI5 square pyramids, corners with two equivalent PbI5 square pyramids, and a faceface with one CaI5 square pyramid. There are a spread of Pb–I bond distances ranging from 2.98–3.35 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ca2+ and one I1- atom. The I–I bond length is 2.93 Å. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb4+ atom. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. Themore » I–I bond length is 2.92 Å. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Pb4+ and one I1- atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb4+ atoms.« less

Publication Date:
Other Number(s):
mp-771814
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; CaPbI6; Ca-I-Pb
OSTI Identifier:
1300866
DOI:
10.17188/1300866

Citation Formats

The Materials Project. Materials Data on CaPbI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300866.
The Materials Project. Materials Data on CaPbI6 by Materials Project. United States. doi:10.17188/1300866.
The Materials Project. 2020. "Materials Data on CaPbI6 by Materials Project". United States. doi:10.17188/1300866. https://www.osti.gov/servlets/purl/1300866. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300866,
title = {Materials Data on CaPbI6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPbI6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form distorted CaI5 square pyramids that share corners with two equivalent PbI5 square pyramids, an edgeedge with one CaI5 square pyramid, and a faceface with one PbI5 square pyramid. There are a spread of Ca–I bond distances ranging from 3.05–3.20 Å. Pb4+ is bonded to five I1- atoms to form PbI5 square pyramids that share corners with two equivalent CaI5 square pyramids, corners with two equivalent PbI5 square pyramids, and a faceface with one CaI5 square pyramid. There are a spread of Pb–I bond distances ranging from 2.98–3.35 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ca2+ and one I1- atom. The I–I bond length is 2.93 Å. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb4+ atom. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.92 Å. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Pb4+ and one I1- atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb4+ atoms.},
doi = {10.17188/1300866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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