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Title: Materials Data on Cs3Bi2Cl9 by Materials Project

Abstract

Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.74 Å) and six longer (3.99 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–4.03 Å. Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.60 Å) and three longer (2.88 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ClCs3Bi2 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom.

Publication Date:
Other Number(s):
mp-1104268
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; Cs3Bi2Cl9; Bi-Cl-Cs
OSTI Identifier:
1729411
DOI:
https://doi.org/10.17188/1729411

Citation Formats

The Materials Project. Materials Data on Cs3Bi2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729411.
The Materials Project. Materials Data on Cs3Bi2Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1729411
The Materials Project. 2020. "Materials Data on Cs3Bi2Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1729411. https://www.osti.gov/servlets/purl/1729411. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729411,
title = {Materials Data on Cs3Bi2Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.74 Å) and six longer (3.99 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–4.03 Å. Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.60 Å) and three longer (2.88 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ClCs3Bi2 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom.},
doi = {10.17188/1729411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}