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Title: Materials Data on InGaS3 by Materials Project

Abstract

InGaS3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InGaS3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.54–2.74 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and cornersmore » with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.48 Å) Ga–S bond lengths. In the fourth 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 2.27–2.49 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.28 Å) and three longer (2.33 Å) Ga–S bond lengths. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1224212
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; InGaS3; Ga-In-S
OSTI Identifier:
1725155
DOI:
https://doi.org/10.17188/1725155

Citation Formats

The Materials Project. Materials Data on InGaS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725155.
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The Materials Project. Materials Data on InGaS3 by Materials Project. United States. doi:https://doi.org/10.17188/1725155
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The Materials Project. 2020. "Materials Data on InGaS3 by Materials Project". United States. doi:https://doi.org/10.17188/1725155. https://www.osti.gov/servlets/purl/1725155. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1725155,
title = {Materials Data on InGaS3 by Materials Project},
author = {The Materials Project},
abstractNote = {InGaS3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InGaS3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.54–2.74 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.48 Å) Ga–S bond lengths. In the fourth 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 2.27–2.49 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.28 Å) and three longer (2.33 Å) Ga–S bond lengths. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.},
doi = {10.17188/1725155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1725155
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