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

Title: Materials Data on BaLa2CoS5 by Materials Project

Abstract

BaLa2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.42 Å) Ba–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent La3+, and one Co2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 32–64°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form SBa2La4 octahedra that share corners with twenty-two SBa2La4 octahedra and faces with eight equivalent SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

Authors:
Publication Date:
Other Number(s):
mp-22423
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; BaLa2CoS5; Ba-Co-La-S
OSTI Identifier:
1197636
DOI:
https://doi.org/10.17188/1197636

Citation Formats

The Materials Project. Materials Data on BaLa2CoS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197636.
The Materials Project. Materials Data on BaLa2CoS5 by Materials Project. United States. doi:https://doi.org/10.17188/1197636
The Materials Project. 2020. "Materials Data on BaLa2CoS5 by Materials Project". United States. doi:https://doi.org/10.17188/1197636. https://www.osti.gov/servlets/purl/1197636. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197636,
title = {Materials Data on BaLa2CoS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.42 Å) Ba–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent La3+, and one Co2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 32–64°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form SBa2La4 octahedra that share corners with twenty-two SBa2La4 octahedra and faces with eight equivalent SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 0–64°.},
doi = {10.17188/1197636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}