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Title: Materials Data on LaGaS3 by Materials Project

Abstract

LaGaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.29 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.30 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.35 Å. There are three 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 2.22–2.33 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 2.28–2.34 Å. In the third 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 2.23–2.34 Å. There are nine inequivalent S2-more » sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1201646
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; LaGaS3; Ga-La-S
OSTI Identifier:
1748564
DOI:
https://doi.org/10.17188/1748564

Citation Formats

The Materials Project. Materials Data on LaGaS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748564.
The Materials Project. Materials Data on LaGaS3 by Materials Project. United States. doi:https://doi.org/10.17188/1748564
The Materials Project. 2020. "Materials Data on LaGaS3 by Materials Project". United States. doi:https://doi.org/10.17188/1748564. https://www.osti.gov/servlets/purl/1748564. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748564,
title = {Materials Data on LaGaS3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaGaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.29 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.30 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.35 Å. There are three 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 2.22–2.33 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 2.28–2.34 Å. In the third 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 2.23–2.34 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids.},
doi = {10.17188/1748564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}