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Title: Materials Data on Cs3Sb2Br9 by Materials Project

Abstract

Cs3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are three shorter (3.97 Å) and nine longer (4.07 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.07 Å) and six longer (4.13 Å) Cs–Br bond lengths. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.99 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+more » and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.« less

Publication Date:
Other Number(s):
mp-579560
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; Cs3Sb2Br9; Br-Cs-Sb
OSTI Identifier:
1276711
DOI:
https://doi.org/10.17188/1276711

Citation Formats

The Materials Project. Materials Data on Cs3Sb2Br9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276711.
The Materials Project. Materials Data on Cs3Sb2Br9 by Materials Project. United States. doi:https://doi.org/10.17188/1276711
The Materials Project. 2020. "Materials Data on Cs3Sb2Br9 by Materials Project". United States. doi:https://doi.org/10.17188/1276711. https://www.osti.gov/servlets/purl/1276711. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1276711,
title = {Materials Data on Cs3Sb2Br9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are three shorter (3.97 Å) and nine longer (4.07 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.07 Å) and six longer (4.13 Å) Cs–Br bond lengths. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.99 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1276711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}