Materials Data on BaAs3 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191106· OSTI ID:1191106

The Materials Project

BaAs3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.67- atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.60 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two As+0.67- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a distorted tetrahedral geometry to one Ba2+ and three As+0.67- atoms. The As–As bond length is 2.54 Å.

• 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: 1191106
• Report Number(s): mp-15325
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaAs3
As-Ba