Materials Data on HfH3 by Materials Project

Dataset · Mon Jul 20 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316469· OSTI ID:1316469

The Materials Project

HfH3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve H atoms to form a mixture of face, edge, and corner-sharing HfH12 cuboctahedra. There are eight shorter (2.15 Å) and four longer (2.16 Å) Hf–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Hf atoms to form a mixture of distorted edge and corner-sharing HHf4 tetrahedra. In the second H site, H is bonded in a square co-planar geometry to four equivalent Hf 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: 1316469
• Report Number(s): mp-982982
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
HfH3
H-Hf