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Title: Materials Data on CsSbClF3 by Materials Project

Abstract

CsSbClF3 crystallizes in the tetragonal I-42m 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 four equivalent Cl1- and six F1- atoms. All Cs–Cl bond lengths are 3.73 Å. There are two shorter (3.12 Å) and four longer (3.19 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- and eight F1- atoms. All Cs–Cl bond lengths are 3.67 Å. There are four shorter (3.20 Å) and four longer (3.62 Å) Cs–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sb–Cl bond lengths are 2.93 Å. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–F bond length. Cl1- is bonded to four Cs1+, two equivalent Sb3+, and two equivalent F1- atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Sb2F2 hexagonal bipyramids. Both Cl–F bond lengths are 3.23 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1-more » site, F1- is bonded in a distorted single-bond geometry to three Cs1+, one Sb3+, and two equivalent Cl1- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23576
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; CsSbClF3; Cl-Cs-F-Sb
OSTI Identifier:
1199603
DOI:
https://doi.org/10.17188/1199603

Citation Formats

The Materials Project. Materials Data on CsSbClF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199603.
The Materials Project. Materials Data on CsSbClF3 by Materials Project. United States. doi:https://doi.org/10.17188/1199603
The Materials Project. 2020. "Materials Data on CsSbClF3 by Materials Project". United States. doi:https://doi.org/10.17188/1199603. https://www.osti.gov/servlets/purl/1199603. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1199603,
title = {Materials Data on CsSbClF3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSbClF3 crystallizes in the tetragonal I-42m 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 four equivalent Cl1- and six F1- atoms. All Cs–Cl bond lengths are 3.73 Å. There are two shorter (3.12 Å) and four longer (3.19 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- and eight F1- atoms. All Cs–Cl bond lengths are 3.67 Å. There are four shorter (3.20 Å) and four longer (3.62 Å) Cs–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sb–Cl bond lengths are 2.93 Å. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–F bond length. Cl1- is bonded to four Cs1+, two equivalent Sb3+, and two equivalent F1- atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Sb2F2 hexagonal bipyramids. Both Cl–F bond lengths are 3.23 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+, one Sb3+, and two equivalent Cl1- atoms.},
doi = {10.17188/1199603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}