Materials Data on HfAs2 by Materials Project

Dataset · Sat May 02 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204133· OSTI ID:1204133

The Materials Project

HfAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.97 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four As2- atoms. There are two shorter (2.60 Å) and two longer (2.92 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent As2- 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: 1204133
• Report Number(s): mp-29646
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
HfAs2
As-Hf