Materials Data on CeFeNi4 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1746813· OSTI ID:1746813

CeFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to three equivalent Fe and fifteen Ni atoms. All Ce–Fe bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.20 Å) Ce–Ni bond lengths. Fe is bonded to three equivalent Ce and nine Ni atoms to form distorted FeCe3Ni9 cuboctahedra that share corners with twenty-one NiCe3Fe3Ni6 cuboctahedra, edges with six equivalent FeCe3Ni9 cuboctahedra, faces with two equivalent FeCe3Ni9 cuboctahedra, and faces with twenty-one NiCe3Fe3Ni6 cuboctahedra. There are six shorter (2.48 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 Ce, three equivalent Fe, and six equivalent Ni atoms to form distorted NiCe3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeCe3Ni9 cuboctahedra, corners with twelve equivalent NiCe4Fe2Ni6 cuboctahedra, edges with six equivalent NiCe3Fe3Ni6 cuboctahedra, faces with three equivalent FeCe3Ni9 cuboctahedra, and faces with twenty NiCe3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, two equivalent Fe, and six Ni atoms to form NiCe4Fe2Ni6 cuboctahedra that share corners with four equivalent FeCe3Ni9 cuboctahedra, corners with twenty NiCe3Fe3Ni6 cuboctahedra, edges with ten equivalent NiCe4Fe2Ni6 cuboctahedra, faces with six equivalent FeCe3Ni9 cuboctahedra, and faces with sixteen NiCe3Fe3Ni6 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: 1746813
• Report Number(s): mp-1226721
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Fe-Ni
CeFeNi4
crystal structure