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Title: Materials Data on Ba(BSe3)2 by Materials Project

Abstract

Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four barium molecules and four BSe3 clusters. In each BSe3 cluster, B3- is bonded to four Se+0.67+ atoms to form edge-sharing BSe4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.09 Å) B–Se bond lengths. There are two inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted L-shaped geometry to two equivalent B3- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

Publication Date:
Other Number(s):
mp-570823
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba(BSe3)2; B-Ba-Se
OSTI Identifier:
1275927
DOI:
https://doi.org/10.17188/1275927

Citation Formats

The Materials Project. Materials Data on Ba(BSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275927.
The Materials Project. Materials Data on Ba(BSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1275927
The Materials Project. 2020. "Materials Data on Ba(BSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1275927. https://www.osti.gov/servlets/purl/1275927. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1275927,
title = {Materials Data on Ba(BSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four barium molecules and four BSe3 clusters. In each BSe3 cluster, B3- is bonded to four Se+0.67+ atoms to form edge-sharing BSe4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.09 Å) B–Se bond lengths. There are two inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted L-shaped geometry to two equivalent B3- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.},
doi = {10.17188/1275927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}