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Title: Materials Data on Ti4S8Br6O by Materials Project

Abstract

Ti4S8O(Br)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules and four Ti4S8O clusters. In each Ti4S8O cluster, there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. The Ti–O bond length is 2.04 Å. In the second Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. The Ti–O bond length is 2.05 Å. In the third Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.41 Å) and two longer (2.52 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. In the fourth Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.52 Å. The Ti–O bond length is 2.04 Å. There are eight inequivalent S2- sites. In the firstmore » S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. O2- is bonded in a distorted tetrahedral geometry to four Ti3+ atoms.« less

Publication Date:
Other Number(s):
mp-556341
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; Ti4S8Br6O; Br-O-S-Ti
OSTI Identifier:
1269300
DOI:
10.17188/1269300

Citation Formats

The Materials Project. Materials Data on Ti4S8Br6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269300.
The Materials Project. Materials Data on Ti4S8Br6O by Materials Project. United States. doi:10.17188/1269300.
The Materials Project. 2020. "Materials Data on Ti4S8Br6O by Materials Project". United States. doi:10.17188/1269300. https://www.osti.gov/servlets/purl/1269300. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1269300,
title = {Materials Data on Ti4S8Br6O by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4S8O(Br)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules and four Ti4S8O clusters. In each Ti4S8O cluster, there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. The Ti–O bond length is 2.04 Å. In the second Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. The Ti–O bond length is 2.05 Å. In the third Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.41 Å) and two longer (2.52 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. In the fourth Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.52 Å. The Ti–O bond length is 2.04 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. O2- is bonded in a distorted tetrahedral geometry to four Ti3+ atoms.},
doi = {10.17188/1269300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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