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Title: Materials Data on Cs3Bi2I9 by Materials Project

Abstract

Cs3Bi2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent BiI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent BiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–I bond distances ranging from 4.32–4.49 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent BiI6 octahedra. There are six shorter (4.32 Å) and six longer (4.44 Å) Cs–I bond lengths. Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one BiI6 octahedra. There are three shorter (2.98 Å) and three longer (3.25 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. Inmore » the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-624214
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; Cs3Bi2I9; Bi-Cs-I
OSTI Identifier:
1278244
DOI:
https://doi.org/10.17188/1278244

Citation Formats

The Materials Project. Materials Data on Cs3Bi2I9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278244.
The Materials Project. Materials Data on Cs3Bi2I9 by Materials Project. United States. doi:https://doi.org/10.17188/1278244
The Materials Project. 2020. "Materials Data on Cs3Bi2I9 by Materials Project". United States. doi:https://doi.org/10.17188/1278244. https://www.osti.gov/servlets/purl/1278244. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278244,
title = {Materials Data on Cs3Bi2I9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Bi2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent BiI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent BiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–I bond distances ranging from 4.32–4.49 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent BiI6 octahedra. There are six shorter (4.32 Å) and six longer (4.44 Å) Cs–I bond lengths. Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one BiI6 octahedra. There are three shorter (2.98 Å) and three longer (3.25 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1278244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}