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Title: Materials Data on Sb2TeSeF10 by Materials Project

Abstract

Sb2TeSeF10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.61 Å. In the second Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.02 Å. In the third Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the fourth Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded in a distorted pentagonal planar geometry to two equivalent Se2- and three F1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Te–Se bond lengths. There are a spread of Te–F bond distances ranging from 2.75–2.98 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Te4+ and six F1- atoms. There are a spread of Se–F bond distances ranging from 3.13–3.53 Å.more » There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and two equivalent Se2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-557635
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; Sb2TeSeF10; F-Sb-Se-Te
OSTI Identifier:
1269933
DOI:
https://doi.org/10.17188/1269933

Citation Formats

The Materials Project. Materials Data on Sb2TeSeF10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269933.
The Materials Project. Materials Data on Sb2TeSeF10 by Materials Project. United States. doi:https://doi.org/10.17188/1269933
The Materials Project. 2020. "Materials Data on Sb2TeSeF10 by Materials Project". United States. doi:https://doi.org/10.17188/1269933. https://www.osti.gov/servlets/purl/1269933. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269933,
title = {Materials Data on Sb2TeSeF10 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2TeSeF10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.61 Å. In the second Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.02 Å. In the third Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the fourth Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded in a distorted pentagonal planar geometry to two equivalent Se2- and three F1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Te–Se bond lengths. There are a spread of Te–F bond distances ranging from 2.75–2.98 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Te4+ and six F1- atoms. There are a spread of Se–F bond distances ranging from 3.13–3.53 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and two equivalent Se2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom.},
doi = {10.17188/1269933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}