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Title: Materials Data on SbH2CS(OF3)3 by Materials Project

Abstract

CF3SbH2S(OF2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two fluoroform molecules and two SbH2S(OF2)3 ribbons oriented in the (0, 1, 1) direction. In each SbH2S(OF2)3 ribbon, Sb3+ 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.08 Å. The H–F bond length is 1.32 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.48 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. Inmore » the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196706
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; SbH2CS(OF3)3; C-F-H-O-S-Sb
OSTI Identifier:
1696149
DOI:
https://doi.org/10.17188/1696149

Citation Formats

The Materials Project. Materials Data on SbH2CS(OF3)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696149.
The Materials Project. Materials Data on SbH2CS(OF3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1696149
The Materials Project. 2019. "Materials Data on SbH2CS(OF3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1696149. https://www.osti.gov/servlets/purl/1696149. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1696149,
title = {Materials Data on SbH2CS(OF3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CF3SbH2S(OF2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two fluoroform molecules and two SbH2S(OF2)3 ribbons oriented in the (0, 1, 1) direction. In each SbH2S(OF2)3 ribbon, Sb3+ 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.08 Å. The H–F bond length is 1.32 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.48 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1696149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}