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

Title: Materials Data on CaLaGa3S7 by Materials Project

Abstract

CaLaGa3S7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.84–3.43 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.37 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 2.26–2.29 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form distorted corner-sharing GaS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.22–2.32 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.22–2.31 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted SCa2LaGa tetrahedra that share corners with six SCa2LaGa tetrahedra and edges with two SCaLa2Ga tetrahedra. In the second S2-more » site, S2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCaLa2Ga tetrahedra. In the third S2- site, S2- is bonded to one Ca2+, one La3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCaLaGa2 tetrahedra. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227266
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; CaLaGa3S7; Ca-Ga-La-S
OSTI Identifier:
1717111
DOI:
https://doi.org/10.17188/1717111

Citation Formats

The Materials Project. Materials Data on CaLaGa3S7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717111.
The Materials Project. Materials Data on CaLaGa3S7 by Materials Project. United States. doi:https://doi.org/10.17188/1717111
The Materials Project. 2019. "Materials Data on CaLaGa3S7 by Materials Project". United States. doi:https://doi.org/10.17188/1717111. https://www.osti.gov/servlets/purl/1717111. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1717111,
title = {Materials Data on CaLaGa3S7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaLaGa3S7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.84–3.43 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.37 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 2.26–2.29 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form distorted corner-sharing GaS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.22–2.32 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.22–2.31 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted SCa2LaGa tetrahedra that share corners with six SCa2LaGa tetrahedra and edges with two SCaLa2Ga tetrahedra. In the second S2- site, S2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCaLa2Ga tetrahedra. In the third S2- site, S2- is bonded to one Ca2+, one La3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCaLaGa2 tetrahedra. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms.},
doi = {10.17188/1717111},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}