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Title: Materials Data on CsSbOF4 by Materials Project

Abstract

CsSbOF4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.18–3.27 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Cs–O bond lengths are 3.21 Å. There are a spread of Cs–F bond distances ranging from 3.14–3.36 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form corner-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is one shorter (1.95 Å) and one longer (1.96 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.94–1.96 Å. In the second Sb5+ site, Sb5+ is bonded to two equivalent O2- and four F1- atoms tomore » form corner-sharing SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Sb–O bond lengths are 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Sb5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-667360
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; CsSbOF4; Cs-F-O-Sb
OSTI Identifier:
1281514
DOI:
https://doi.org/10.17188/1281514

Citation Formats

The Materials Project. Materials Data on CsSbOF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281514.
The Materials Project. Materials Data on CsSbOF4 by Materials Project. United States. doi:https://doi.org/10.17188/1281514
The Materials Project. 2020. "Materials Data on CsSbOF4 by Materials Project". United States. doi:https://doi.org/10.17188/1281514. https://www.osti.gov/servlets/purl/1281514. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1281514,
title = {Materials Data on CsSbOF4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSbOF4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.18–3.27 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Cs–O bond lengths are 3.21 Å. There are a spread of Cs–F bond distances ranging from 3.14–3.36 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form corner-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is one shorter (1.95 Å) and one longer (1.96 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.94–1.96 Å. In the second Sb5+ site, Sb5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Sb–O bond lengths are 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Sb5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb5+ atom.},
doi = {10.17188/1281514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}