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Title: Materials Data on CaLaGa3S6O by Materials Project

Abstract

CaLaGa3S6O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of Ca–S bond distances ranging from 3.00–3.08 Å. The Ca–O bond length is 2.61 Å. La3+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.96–3.10 Å. The La–O bond length is 2.52 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 2.26–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.30 Å. The Ga–O bond length is 1.93 Å. In the third Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.30 Å. The Ga–O bond length is 1.91 Å. There are six inequivalent S2- sites. Inmore » 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 two equivalent OCaLaGa2 tetrahedra, corners with four SCa2LaGa tetrahedra, corners with three equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCaLa2Ga tetrahedra, an edgeedge with one OCaLaGa2 tetrahedra, and an edgeedge with one SCa2Ga2 trigonal pyramid. In the second S2- site, S2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form distorted SCaLa2Ga tetrahedra that share corners with two equivalent OCaLaGa2 tetrahedra, corners with four SCa2LaGa tetrahedra, corners with two equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCa2LaGa tetrahedra, and an edgeedge with one OCaLaGa2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. 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 to two equivalent Ca2+ and two Ga3+ atoms to form distorted SCa2Ga2 trigonal pyramids that share a cornercorner with one OCaLaGa2 tetrahedra, corners with five SCa2LaGa tetrahedra, corners with two equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCa2LaGa tetrahedra, and an edgeedge with one OCaLaGa2 tetrahedra. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. O2- is bonded to one Ca2+, one La3+, and two Ga3+ atoms to form distorted OCaLaGa2 tetrahedra that share corners with four SCa2LaGa tetrahedra, a cornercorner with one SCa2Ga2 trigonal pyramid, edges with two SCa2LaGa tetrahedra, and an edgeedge with one SCa2Ga2 trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-1227181
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; CaLaGa3S6O; Ca-Ga-La-O-S
OSTI Identifier:
1651643
DOI:
https://doi.org/10.17188/1651643

Citation Formats

The Materials Project. Materials Data on CaLaGa3S6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651643.
The Materials Project. Materials Data on CaLaGa3S6O by Materials Project. United States. doi:https://doi.org/10.17188/1651643
The Materials Project. 2020. "Materials Data on CaLaGa3S6O by Materials Project". United States. doi:https://doi.org/10.17188/1651643. https://www.osti.gov/servlets/purl/1651643. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651643,
title = {Materials Data on CaLaGa3S6O by Materials Project},
author = {The Materials Project},
abstractNote = {CaLaGa3S6O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of Ca–S bond distances ranging from 3.00–3.08 Å. The Ca–O bond length is 2.61 Å. La3+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.96–3.10 Å. The La–O bond length is 2.52 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 2.26–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.30 Å. The Ga–O bond length is 1.93 Å. In the third Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.30 Å. The Ga–O bond length is 1.91 Å. There are six 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 two equivalent OCaLaGa2 tetrahedra, corners with four SCa2LaGa tetrahedra, corners with three equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCaLa2Ga tetrahedra, an edgeedge with one OCaLaGa2 tetrahedra, and an edgeedge with one SCa2Ga2 trigonal pyramid. In the second S2- site, S2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form distorted SCaLa2Ga tetrahedra that share corners with two equivalent OCaLaGa2 tetrahedra, corners with four SCa2LaGa tetrahedra, corners with two equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCa2LaGa tetrahedra, and an edgeedge with one OCaLaGa2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. 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 to two equivalent Ca2+ and two Ga3+ atoms to form distorted SCa2Ga2 trigonal pyramids that share a cornercorner with one OCaLaGa2 tetrahedra, corners with five SCa2LaGa tetrahedra, corners with two equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCa2LaGa tetrahedra, and an edgeedge with one OCaLaGa2 tetrahedra. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. O2- is bonded to one Ca2+, one La3+, and two Ga3+ atoms to form distorted OCaLaGa2 tetrahedra that share corners with four SCa2LaGa tetrahedra, a cornercorner with one SCa2Ga2 trigonal pyramid, edges with two SCa2LaGa tetrahedra, and an edgeedge with one SCa2Ga2 trigonal pyramid.},
doi = {10.17188/1651643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}