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Title: Materials Data on Te6H6S(Cl13O2)2 by Materials Project

Abstract

(H3Te3OCl13)2SO2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two sulfur dioxide molecules and four H3Te3OCl13 clusters. In each H3Te3OCl13 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.06 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.98 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Te5+ atoms. In the second Cl1- site, Cl1- is bonded in a distortedmore » trigonal non-coplanar geometry to one H1+ and two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.« less

Publication Date:
Other Number(s):
mp-676473
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; Te6H6S(Cl13O2)2; Cl-H-O-S-Te
OSTI Identifier:
1283067
DOI:
https://doi.org/10.17188/1283067

Citation Formats

The Materials Project. Materials Data on Te6H6S(Cl13O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283067.
The Materials Project. Materials Data on Te6H6S(Cl13O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283067
The Materials Project. 2020. "Materials Data on Te6H6S(Cl13O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283067. https://www.osti.gov/servlets/purl/1283067. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283067,
title = {Materials Data on Te6H6S(Cl13O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(H3Te3OCl13)2SO2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two sulfur dioxide molecules and four H3Te3OCl13 clusters. In each H3Te3OCl13 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.06 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.98 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Te5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.},
doi = {10.17188/1283067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}