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Title: Materials Data on Ti4S8Cl6O by Materials Project

Abstract

Ti4S8OCl6 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti4S8OCl6 clusters. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.02 Å. There are one shorter (2.23 Å) and one longer (2.56 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. There are one shorter (2.22 Å) and one longer (2.55 Å) Ti–Cl bond lengths. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in amore » 2-coordinate geometry to two Ti4+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. O2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558135
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; Ti4S8Cl6O; Cl-O-S-Ti
OSTI Identifier:
1270178
DOI:
10.17188/1270178

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti4S8Cl6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270178.
Persson, Kristin, & Project, Materials. Materials Data on Ti4S8Cl6O by Materials Project. United States. doi:10.17188/1270178.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti4S8Cl6O by Materials Project". United States. doi:10.17188/1270178. https://www.osti.gov/servlets/purl/1270178. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270178,
title = {Materials Data on Ti4S8Cl6O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti4S8OCl6 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti4S8OCl6 clusters. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.02 Å. There are one shorter (2.23 Å) and one longer (2.56 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. There are one shorter (2.22 Å) and one longer (2.55 Å) Ti–Cl bond lengths. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. O2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.},
doi = {10.17188/1270178},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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