Materials Data on Hf9W4Se by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1726910· OSTI ID:1726910

Hf9W4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one Se atom. There are a spread of Hf–W bond distances ranging from 2.87–3.09 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one Se atom. Both Hf–W bond lengths are 2.94 Å. The Hf–Se bond length is 3.17 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.73 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1726910
• Report Number(s): mp-1194253
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Se-W
Hf9W4Se
crystal structure