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Title: Materials Data on Ga2Fe2S5 by Materials Project

Abstract

Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.43 Å) and three longer (2.52 Å) Fe–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalentmore » GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–S bond distances ranging from 2.22–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.24–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-616672
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; Ga2Fe2S5; Fe-Ga-S
OSTI Identifier:
1277891
DOI:
10.17188/1277891

Citation Formats

The Materials Project. Materials Data on Ga2Fe2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277891.
The Materials Project. Materials Data on Ga2Fe2S5 by Materials Project. United States. doi:10.17188/1277891.
The Materials Project. 2020. "Materials Data on Ga2Fe2S5 by Materials Project". United States. doi:10.17188/1277891. https://www.osti.gov/servlets/purl/1277891. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1277891,
title = {Materials Data on Ga2Fe2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.43 Å) and three longer (2.52 Å) Fe–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–S bond distances ranging from 2.22–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.24–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids.},
doi = {10.17188/1277891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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