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Title: Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project

Abstract

GaCl4Ga2Sb7(S4Cl5)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two Ga2Sb7(S4Cl5)2 clusters and two GaCl4 clusters. In each Ga2Sb7(S4Cl5)2 cluster, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.23 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.24 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.65–3.02 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There aremore » a spread of Sb–S bond distances ranging from 2.49–3.18 Å. There are one shorter (2.40 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.57 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.61 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. There are one shorter (2.42 Å) and one longer (3.28 Å) Sb–Cl bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196451
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; Ga3Sb7(S4Cl7)2; Cl-Ga-S-Sb
OSTI Identifier:
1746416
DOI:
https://doi.org/10.17188/1746416

Citation Formats

The Materials Project. Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746416.
The Materials Project. Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746416
The Materials Project. 2020. "Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746416. https://www.osti.gov/servlets/purl/1746416. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746416,
title = {Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {GaCl4Ga2Sb7(S4Cl5)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two Ga2Sb7(S4Cl5)2 clusters and two GaCl4 clusters. In each Ga2Sb7(S4Cl5)2 cluster, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.23 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.24 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.65–3.02 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. There are one shorter (2.40 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.57 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.61 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. There are one shorter (2.42 Å) and one longer (3.28 Å) Sb–Cl bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.},
doi = {10.17188/1746416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}