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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 a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–I bond distances ranging from 3.07–3.28 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Pb–I bond distances ranging from 3.03–3.20 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Pb2+ atom.

Publication Date:
Other Number(s):
mp-755943
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:
1290273
DOI:
10.17188/1290273

Citation Formats

The Materials Project. Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290273.
The Materials Project. Materials Data on CaPbI4 by Materials Project. United States. doi:10.17188/1290273.
The Materials Project. 2020. "Materials Data on CaPbI4 by Materials Project". United States. doi:10.17188/1290273. https://www.osti.gov/servlets/purl/1290273. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290273,
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 a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–I bond distances ranging from 3.07–3.28 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Pb–I bond distances ranging from 3.03–3.20 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Pb2+ atom.},
doi = {10.17188/1290273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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