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Title: Materials Data on Sb2Te(SeF5)2 by Materials Project

Abstract

Sb2Te(SeF5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.03 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.28 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. In the fourth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. In the fifth Sb5+ site, Sb5+ 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. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Te–Se bond lengths. Inmore » the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Te–Se bond lengths. There are one shorter (2.91 Å) and one longer (3.02 Å) Te–F bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two Te4+ and five F1- atoms. There are a spread of Se–F bond distances ranging from 3.09–3.44 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two Se2- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 3.26–3.52 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to one Te4+, one Se2-, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.15–3.52 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te4+ and one Se2- atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Se2- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Se2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6407
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; Sb2Te(SeF5)2; F-Sb-Se-Te
OSTI Identifier:
1279956
DOI:
10.17188/1279956

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sb2Te(SeF5)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1279956.
Persson, Kristin, & Project, Materials. Materials Data on Sb2Te(SeF5)2 by Materials Project. United States. doi:10.17188/1279956.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Sb2Te(SeF5)2 by Materials Project". United States. doi:10.17188/1279956. https://www.osti.gov/servlets/purl/1279956. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1279956,
title = {Materials Data on Sb2Te(SeF5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sb2Te(SeF5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.03 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.28 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. In the fourth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. In the fifth Sb5+ site, Sb5+ 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. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Te–Se bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Te–Se bond lengths. There are one shorter (2.91 Å) and one longer (3.02 Å) Te–F bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two Te4+ and five F1- atoms. There are a spread of Se–F bond distances ranging from 3.09–3.44 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two Se2- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 3.26–3.52 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to one Te4+, one Se2-, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.15–3.52 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te4+ and one Se2- atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Se2- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Se2- atoms.},
doi = {10.17188/1279956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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