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Title: Materials Data on SbTe2SeF6 by Materials Project

Abstract

TeSb2Te3(SeF6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four tellurium molecules and one Sb2Te3(SeF6)2 framework. In the Sb2Te3(SeF6)2 framework, there are two 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 1.92–1.94 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are three inequivalent Te+1.50+ sites. In the first Te+1.50+ site, Te+1.50+ is bonded in a distorted single-bond geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.65 Å. The Te–F bond length is 2.88 Å. In the second Te+1.50+ site, Te+1.50+ is bonded in a 1-coordinate geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.61 Å. The Te–F bond length is 2.83 Å. In the third Te+1.50+ site, Te+1.50+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the firstmore » Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Te+1.50+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te+1.50+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.24–3.39 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se2- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- 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+ atom.« less

Publication Date:
Other Number(s):
mp-1209762
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; SbTe2SeF6; F-Sb-Se-Te
OSTI Identifier:
1751031
DOI:
https://doi.org/10.17188/1751031

Citation Formats

The Materials Project. Materials Data on SbTe2SeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751031.
The Materials Project. Materials Data on SbTe2SeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1751031
The Materials Project. 2020. "Materials Data on SbTe2SeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1751031. https://www.osti.gov/servlets/purl/1751031. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751031,
title = {Materials Data on SbTe2SeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {TeSb2Te3(SeF6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four tellurium molecules and one Sb2Te3(SeF6)2 framework. In the Sb2Te3(SeF6)2 framework, there are two 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 1.92–1.94 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are three inequivalent Te+1.50+ sites. In the first Te+1.50+ site, Te+1.50+ is bonded in a distorted single-bond geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.65 Å. The Te–F bond length is 2.88 Å. In the second Te+1.50+ site, Te+1.50+ is bonded in a 1-coordinate geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.61 Å. The Te–F bond length is 2.83 Å. In the third Te+1.50+ site, Te+1.50+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Te+1.50+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te+1.50+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.24–3.39 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se2- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- 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+ atom.},
doi = {10.17188/1751031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}