skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1275927
Report Number(s):
mp-570823
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ba(BSe3)2; B-Ba-Se

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. https://doi.org/10.17188/1275927
The Materials Project. 2020. "Materials Data on Ba(BSe3)2 by Materials Project". United States. https://doi.org/10.17188/1275927. https://www.osti.gov/servlets/purl/1275927.
@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},
url = {https://www.osti.gov/biblio/1275927}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}