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Title: Materials Data on Ga2Sb2H16C4S7N2 by Materials Project

Abstract

Ga2Sb2S7((CH3)2NH2)2 is Germanium disuphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two Ga2Sb2S7 sheets oriented in the (0, 0, 1) direction. In each Ga2Sb2S7 sheet, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Sb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the second S2- site, S2-more » is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-1202473
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; Ga2Sb2H16C4S7N2; C-Ga-H-N-S-Sb
OSTI Identifier:
1652153
DOI:
https://doi.org/10.17188/1652153

Citation Formats

The Materials Project. Materials Data on Ga2Sb2H16C4S7N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652153.
The Materials Project. Materials Data on Ga2Sb2H16C4S7N2 by Materials Project. United States. doi:https://doi.org/10.17188/1652153
The Materials Project. 2020. "Materials Data on Ga2Sb2H16C4S7N2 by Materials Project". United States. doi:https://doi.org/10.17188/1652153. https://www.osti.gov/servlets/purl/1652153. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652153,
title = {Materials Data on Ga2Sb2H16C4S7N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga2Sb2S7((CH3)2NH2)2 is Germanium disuphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two Ga2Sb2S7 sheets oriented in the (0, 0, 1) direction. In each Ga2Sb2S7 sheet, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Sb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom.},
doi = {10.17188/1652153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}