Materials Data on TbFeNi4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652515· OSTI ID:1652515

TbNi4Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Tb–Fe bond lengths are 2.85 Å. There are three shorter (2.85 Å) and twelve longer (3.16 Å) Tb–Ni bond lengths. Fe is bonded to three equivalent Tb and nine Ni atoms to form distorted FeTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Fe3Ni6 cuboctahedra, edges with six equivalent FeTb3Ni9 cuboctahedra, faces with two equivalent FeTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.85 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, three equivalent Fe, and six equivalent Ni atoms to form distorted NiTb3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeTb3Ni9 cuboctahedra, corners with twelve equivalent NiTb4Fe2Ni6 cuboctahedra, edges with six equivalent NiTb3Fe3Ni6 cuboctahedra, faces with three equivalent FeTb3Ni9 cuboctahedra, and faces with twenty NiTb3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded to four equivalent Tb, two equivalent Fe, and six Ni atoms to form NiTb4Fe2Ni6 cuboctahedra that share corners with four equivalent FeTb3Ni9 cuboctahedra, corners with twenty NiTb3Fe3Ni6 cuboctahedra, edges with ten equivalent NiTb4Fe2Ni6 cuboctahedra, faces with six equivalent FeTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Fe3Ni6 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: 1652515
• Report Number(s): mp-1217544
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ni-Tb
TbFeNi4
crystal structure