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Title: Materials Data on SbS(BrF2)3 by Materials Project

Abstract

SbS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbS(BrF2)3 sheet oriented in the (1, 0, 0) direction. 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. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.28 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bondmore » geometry to one Sb5+ 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 distorted single-bond geometry to one Sb5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555288
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; SbS(BrF2)3; Br-F-S-Sb
OSTI Identifier:
1268733
DOI:
10.17188/1268733

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SbS(BrF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268733.
Persson, Kristin, & Project, Materials. Materials Data on SbS(BrF2)3 by Materials Project. United States. doi:10.17188/1268733.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SbS(BrF2)3 by Materials Project". United States. doi:10.17188/1268733. https://www.osti.gov/servlets/purl/1268733. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268733,
title = {Materials Data on SbS(BrF2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SbS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbS(BrF2)3 sheet oriented in the (1, 0, 0) direction. 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. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.28 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- 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 single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},
doi = {10.17188/1268733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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