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Title: Materials Data on SbS7IF6 by Materials Project

Abstract

(S)6SbSIF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twenty-four hydrogen sulfide molecules and two SbSIF6 ribbons oriented in the (0, 0, 1) direction. In each SbSIF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.87–3.65 Å. There are six 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 distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the sixthmore » F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555408
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; SbS7IF6; F-I-S-Sb
OSTI Identifier:
1268787
DOI:
10.17188/1268787

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SbS7IF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268787.
Persson, Kristin, & Project, Materials. Materials Data on SbS7IF6 by Materials Project. United States. doi:10.17188/1268787.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SbS7IF6 by Materials Project". United States. doi:10.17188/1268787. https://www.osti.gov/servlets/purl/1268787. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268787,
title = {Materials Data on SbS7IF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(S)6SbSIF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twenty-four hydrogen sulfide molecules and two SbSIF6 ribbons oriented in the (0, 0, 1) direction. In each SbSIF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.87–3.65 Å. There are six 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 distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},
doi = {10.17188/1268787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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