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Title: Materials Data on GaH20C2S2NO14 by Materials Project

Abstract

(CH3)2GaH12(SO7)2NH2 crystallizes in the monoclinic P2_1 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 1.96–2.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 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 (1.00 Å) and one longer (1.66 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 (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is onemore » shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the tenth 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 (1.66 Å) H–O bond length. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the second O2- site, O2- is bonded in a 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 distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate 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 one Ga3+ and two H1+ atoms. 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 bent 120 degrees geometry to one H1+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-556589
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; GaH20C2S2NO14; C-Ga-H-N-O-S
OSTI Identifier:
1269435
DOI:
10.17188/1269435

Citation Formats

The Materials Project. Materials Data on GaH20C2S2NO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269435.
The Materials Project. Materials Data on GaH20C2S2NO14 by Materials Project. United States. doi:10.17188/1269435.
The Materials Project. 2020. "Materials Data on GaH20C2S2NO14 by Materials Project". United States. doi:10.17188/1269435. https://www.osti.gov/servlets/purl/1269435. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269435,
title = {Materials Data on GaH20C2S2NO14 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)2GaH12(SO7)2NH2 crystallizes in the monoclinic P2_1 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 1.96–2.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 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 (1.00 Å) and one longer (1.66 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 (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the tenth 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 (1.66 Å) H–O bond length. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the second O2- site, O2- is bonded in a 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 distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate 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 one Ga3+ and two H1+ atoms. 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 bent 120 degrees geometry to one H1+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms.},
doi = {10.17188/1269435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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