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Title: Materials Data on BaSe3 by Materials Project

Abstract

BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.

Authors:
Publication Date:
Other Number(s):
mp-7548
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; BaSe3; Ba-Se
OSTI Identifier:
1289580
DOI:
https://doi.org/10.17188/1289580

Citation Formats

The Materials Project. Materials Data on BaSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289580.
The Materials Project. Materials Data on BaSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1289580
The Materials Project. 2020. "Materials Data on BaSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1289580. https://www.osti.gov/servlets/purl/1289580. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1289580,
title = {Materials Data on BaSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.},
doi = {10.17188/1289580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}