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Title: Materials Data on CaPbI4 by Materials Project

Abstract

CaPbI4 is trigonal omega-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two CaPbI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra.more » There are a spread of Pb–I bond distances ranging from 3.27–3.30 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.« less

Publication Date:
Other Number(s):
mp-756451
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:
1290518
DOI:
https://doi.org/10.17188/1290518

Citation Formats

The Materials Project. Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290518.
The Materials Project. Materials Data on CaPbI4 by Materials Project. United States. doi:https://doi.org/10.17188/1290518
The Materials Project. 2020. "Materials Data on CaPbI4 by Materials Project". United States. doi:https://doi.org/10.17188/1290518. https://www.osti.gov/servlets/purl/1290518. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290518,
title = {Materials Data on CaPbI4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPbI4 is trigonal omega-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two CaPbI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.30 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.},
doi = {10.17188/1290518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}