Materials Data on ThZr2H7 by Materials Project

Dataset · Sat Jul 18 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204514· OSTI ID:1204514

The Materials Project

ThZr2H7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in an octahedral geometry to six equivalent H atoms. All Th–H bond lengths are 2.32 Å. Zr is bonded in a body-centered cubic geometry to eight H atoms. All Zr–H bond lengths are 2.03 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two equivalent Zr atoms. In the second H site, H is bonded to four equivalent Zr atoms to form corner-sharing HZr4 tetrahedra.

• 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: 1204514
• Report Number(s): mp-30085
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ThZr2H7
H-Th-Zr