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Title: Materials Data on CaPbI4 by Materials Project

Abstract

CaPbI4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (0, 0, 1) 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. There are five shorter (3.18 Å) and one longer (3.19 Å) Ca–I bond lengths. 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. There are one shorter (3.27 Å) and five longer (3.28 Å) Pb–I bond lengths. 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 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-753670
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:
1289094
DOI:
https://doi.org/10.17188/1289094

Citation Formats

The Materials Project. Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289094.
The Materials Project. Materials Data on CaPbI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289094
The Materials Project. 2020. "Materials Data on CaPbI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289094. https://www.osti.gov/servlets/purl/1289094. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289094,
title = {Materials Data on CaPbI4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPbI4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (0, 0, 1) 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. There are five shorter (3.18 Å) and one longer (3.19 Å) Ca–I bond lengths. 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. There are one shorter (3.27 Å) and five longer (3.28 Å) Pb–I bond lengths. 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 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.},
doi = {10.17188/1289094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}