Materials Data on BaAs2Pd by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1315314· OSTI ID:1315314

The Materials Project

BaPdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten As3- atoms. There are a spread of Ba–As bond distances ranging from 3.43–3.53 Å. Pd4+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Pd–As bond distances ranging from 2.58–2.63 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Ba2+, one Pd4+, and two equivalent As3- atoms. Both As–As bond lengths are 2.67 Å. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd4+ atoms.

• 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: 1315314
• Report Number(s): mp-9767
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaAs2Pd
As-Ba-Pd