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Title: Materials Data on Cs3Sb2Cl9 by Materials Project

Abstract

Cs3Sb2Cl9 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 to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.71–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.67–4.14 Å. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.53 Å) and three longer (2.85 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometrymore » to four Cs1+ and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-567196
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; Cs3Sb2Cl9; Cl-Cs-Sb
OSTI Identifier:
1273749
DOI:
https://doi.org/10.17188/1273749

Citation Formats

The Materials Project. Materials Data on Cs3Sb2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273749.
The Materials Project. Materials Data on Cs3Sb2Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1273749
The Materials Project. 2020. "Materials Data on Cs3Sb2Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1273749. https://www.osti.gov/servlets/purl/1273749. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1273749,
title = {Materials Data on Cs3Sb2Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Sb2Cl9 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 to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.71–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.67–4.14 Å. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.53 Å) and three longer (2.85 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.},
doi = {10.17188/1273749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}