Materials Data on Ba(BSe3)2 by Materials Project

Dataset · Fri Jul 17 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1275927· OSTI ID:1275927

The Materials Project

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1275927
• Report Number(s): mp-570823
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ba(BSe3)2
B-Ba-Se