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Title: Materials Data on Cs3Bi2I9 by Materials Project

Abstract

Cs3Bi2I9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.13–4.53 Å. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.27 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Bi3+ atom. In the third I1- site, I1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing ICs3Bi2 square pyramids. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded inmore » a 1-coordinate geometry to four Cs1+ and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-669458
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; Cs3Bi2I9; Bi-Cs-I
OSTI Identifier:
1281631
DOI:
10.17188/1281631

Citation Formats

The Materials Project. Materials Data on Cs3Bi2I9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281631.
The Materials Project. Materials Data on Cs3Bi2I9 by Materials Project. United States. doi:10.17188/1281631.
The Materials Project. 2020. "Materials Data on Cs3Bi2I9 by Materials Project". United States. doi:10.17188/1281631. https://www.osti.gov/servlets/purl/1281631. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281631,
title = {Materials Data on Cs3Bi2I9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Bi2I9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.13–4.53 Å. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.27 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Bi3+ atom. In the third I1- site, I1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing ICs3Bi2 square pyramids. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom.},
doi = {10.17188/1281631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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