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Title: Materials Data on BaLa2MnS5 by Materials Project

Abstract

BaLa2MnS5 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. All Ba–S bond lengths are 3.44 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing SBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.

Authors:
Publication Date:
Other Number(s):
mp-6770
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; BaLa2MnS5; Ba-La-Mn-S
OSTI Identifier:
1283221
DOI:
https://doi.org/10.17188/1283221

Citation Formats

The Materials Project. Materials Data on BaLa2MnS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283221.
The Materials Project. Materials Data on BaLa2MnS5 by Materials Project. United States. doi:https://doi.org/10.17188/1283221
The Materials Project. 2020. "Materials Data on BaLa2MnS5 by Materials Project". United States. doi:https://doi.org/10.17188/1283221. https://www.osti.gov/servlets/purl/1283221. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1283221,
title = {Materials Data on BaLa2MnS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa2MnS5 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. All Ba–S bond lengths are 3.44 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing SBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.},
doi = {10.17188/1283221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}