Materials Data on ThFeNi4 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758844· OSTI ID:1758844

ThFeNi4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Th–Fe bond lengths are 2.86 Å. There are a spread of Th–Ni bond distances ranging from 2.86–3.20 Å. Fe is bonded to three equivalent Th and nine Ni atoms to form distorted FeTh3Ni9 cuboctahedra that share corners with twenty-one NiTh3Fe3Ni6 cuboctahedra, edges with six equivalent FeTh3Ni9 cuboctahedra, faces with two equivalent FeTh3Ni9 cuboctahedra, and faces with twenty-one NiTh3Fe3Ni6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.86 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Th, three equivalent Fe, and six equivalent Ni atoms to form distorted NiTh3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeTh3Ni9 cuboctahedra, corners with twelve equivalent NiTh4Fe2Ni6 cuboctahedra, edges with six equivalent NiTh3Fe3Ni6 cuboctahedra, faces with three equivalent FeTh3Ni9 cuboctahedra, and faces with twenty NiTh3Fe3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Th, two equivalent Fe, and six Ni atoms to form distorted NiTh4Fe2Ni6 cuboctahedra that share corners with four equivalent FeTh3Ni9 cuboctahedra, corners with twenty NiTh3Fe3Ni6 cuboctahedra, edges with ten equivalent NiTh4Fe2Ni6 cuboctahedra, faces with six equivalent FeTh3Ni9 cuboctahedra, and faces with sixteen NiTh3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.

• 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: 1758844
• Report Number(s): mp-1217342
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ni-Th
ThFeNi4
crystal structure