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Title: Materials Data on CaPbI4 by Materials Project

Abstract

CaPbI4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. All Ca–I bond lengths are 3.17 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. All Pb–I bond lengths are 3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754540
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaPbI4; Ca-I-Pb
OSTI Identifier:
1289466
DOI:
https://doi.org/10.17188/1289466

Citation Formats

The Materials Project. Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289466.
The Materials Project. Materials Data on CaPbI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289466
The Materials Project. 2020. "Materials Data on CaPbI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289466. https://www.osti.gov/servlets/purl/1289466. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1289466,
title = {Materials Data on CaPbI4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPbI4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. All Ca–I bond lengths are 3.17 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. All Pb–I bond lengths are 3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1289466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}