skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LaGaS3 by Materials Project

Abstract

LaGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.33 Å. In the second 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 2.90–3.20 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 2.85–3.14 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 2.26–2.31 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 2.27–2.31 Å. There are nine inequivalent S2-more » sites. In the first S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SLa3Ga tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4816
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; LaGaS3; Ga-La-S
OSTI Identifier:
1208420
DOI:
10.17188/1208420

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LaGaS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208420.
Persson, Kristin, & Project, Materials. Materials Data on LaGaS3 by Materials Project. United States. doi:10.17188/1208420.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LaGaS3 by Materials Project". United States. doi:10.17188/1208420. https://www.osti.gov/servlets/purl/1208420. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1208420,
title = {Materials Data on LaGaS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LaGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.33 Å. In the second 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 2.90–3.20 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 2.85–3.14 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 2.26–2.31 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 2.27–2.31 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SLa3Ga tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms.},
doi = {10.17188/1208420},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: