Materials Data on ThH3 by Materials Project

Dataset · Thu Jul 23 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1309247· OSTI ID:1309247

The Materials Project

ThH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve H atoms to form a mixture of edge, corner, and face-sharing ThH12 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.49 Å) Th–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Th atoms to form a mixture of distorted edge and corner-sharing HTh4 tetrahedra. In the second H site, H is bonded in a square co-planar geometry to four equivalent Th 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: 1309247
• Report Number(s): mp-861653
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ThH3
H-Th