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Title: Materials Data on BaLaCuS3 by Materials Project

Abstract

BaLaCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.26 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent LaS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent LaS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted edge-sharing SBa3La2Cu octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 6-coordinatemore » geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-18079
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; BaLaCuS3; Ba-Cu-La-S
OSTI Identifier:
1192879
DOI:
https://doi.org/10.17188/1192879

Citation Formats

The Materials Project. Materials Data on BaLaCuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192879.
The Materials Project. Materials Data on BaLaCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1192879
The Materials Project. 2020. "Materials Data on BaLaCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1192879. https://www.osti.gov/servlets/purl/1192879. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192879,
title = {Materials Data on BaLaCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.26 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent LaS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent LaS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted edge-sharing SBa3La2Cu octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu1+ atoms.},
doi = {10.17188/1192879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}