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Title: Materials Data on GaH20C2S2NO14 by Materials Project

Abstract

(CH3)2GaH12(SO7)2NH2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two ammonia molecules, four methane molecules, and one GaH12(SO7)2 framework. In the GaH12(SO7)2 framework, Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.00 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. Theremore » is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-554951
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; GaH20C2S2NO14; C-Ga-H-N-O-S
OSTI Identifier:
1268274
DOI:
https://doi.org/10.17188/1268274

Citation Formats

The Materials Project. Materials Data on GaH20C2S2NO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268274.
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The Materials Project. Materials Data on GaH20C2S2NO14 by Materials Project. United States. doi:https://doi.org/10.17188/1268274
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The Materials Project. 2020. "Materials Data on GaH20C2S2NO14 by Materials Project". United States. doi:https://doi.org/10.17188/1268274. https://www.osti.gov/servlets/purl/1268274. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1268274,
title = {Materials Data on GaH20C2S2NO14 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)2GaH12(SO7)2NH2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two ammonia molecules, four methane molecules, and one GaH12(SO7)2 framework. In the GaH12(SO7)2 framework, Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.00 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms.},
doi = {10.17188/1268274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1268274
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