Materials Data on UNiC2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1700259· OSTI ID:1700259

UNiC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 5-coordinate geometry to five equivalent C4- atoms. There are one shorter (2.33 Å) and four longer (2.50 Å) U–C bond lengths. Ni2+ is bonded to four equivalent C4- atoms to form NiC4 tetrahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent NiC4 tetrahedra, and edges with four equivalent NiC4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–C bond lengths are 2.13 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four equivalent Ni2+ and one C4- atom. The C–C bond length is 1.45 Å. In the second C4- site, C4- is bonded to five equivalent U6+ and one C4- atom to form CU5C octahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent NiC4 tetrahedra, and edges with eight equivalent CU5C octahedra. The corner-sharing octahedral tilt angles are 14°.

• 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: 1700259
• Report Number(s): mp-1087542
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Ni-U
UNiC2
crystal structure