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Title: Materials Data on BaCeCuS3 by Materials Project

Abstract

BaCeCuS3 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 3.14–3.23 Å. Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with two equivalent CeS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent CeS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.86–3.17 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CeS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent CeS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ce3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ce3+, and one Cu1+ atom. In the third S2- site, S2- is bonded to three equivalent Ba2+,more » two equivalent Ce3+, and one Cu1+ atom to form distorted edge-sharing SBa3Ce2Cu octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1191232
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; BaCeCuS3; Ba-Ce-Cu-S
OSTI Identifier:
1681010
DOI:
https://doi.org/10.17188/1681010

Citation Formats

The Materials Project. Materials Data on BaCeCuS3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681010.
The Materials Project. Materials Data on BaCeCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1681010
The Materials Project. 2019. "Materials Data on BaCeCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1681010. https://www.osti.gov/servlets/purl/1681010. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1681010,
title = {Materials Data on BaCeCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCeCuS3 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 3.14–3.23 Å. Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with two equivalent CeS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent CeS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.86–3.17 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CeS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent CeS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ce3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ce3+, and one Cu1+ atom. In the third S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Ce3+, and one Cu1+ atom to form distorted edge-sharing SBa3Ce2Cu octahedra.},
doi = {10.17188/1681010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}