Materials Data on PrFeNi4 by Materials Project

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

DOI:https://doi.org/10.17188/1757886· OSTI ID:1757886

PrNi4Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Pr–Fe bond lengths are 2.90 Å. There are three shorter (2.90 Å) and twelve longer (3.20 Å) Pr–Ni bond lengths. Fe is bonded to three equivalent Pr and nine Ni atoms to form distorted FePr3Ni9 cuboctahedra that share corners with twenty-one NiPr3Fe3Ni6 cuboctahedra, edges with six equivalent FePr3Ni9 cuboctahedra, faces with two equivalent FePr3Ni9 cuboctahedra, and faces with twenty-one NiPr3Fe3Ni6 cuboctahedra. There are six shorter (2.45 Å) and three longer (2.90 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Pr, three equivalent Fe, and six equivalent Ni atoms to form distorted NiPr3Fe3Ni6 cuboctahedra that share corners with nine equivalent FePr3Ni9 cuboctahedra, corners with twelve equivalent NiPr4Fe2Ni6 cuboctahedra, edges with six equivalent NiPr3Fe3Ni6 cuboctahedra, faces with three equivalent FePr3Ni9 cuboctahedra, and faces with twenty NiPr3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Pr, two equivalent Fe, and six Ni atoms to form NiPr4Fe2Ni6 cuboctahedra that share corners with four equivalent FePr3Ni9 cuboctahedra, corners with twenty NiPr3Fe3Ni6 cuboctahedra, edges with ten equivalent NiPr4Fe2Ni6 cuboctahedra, faces with six equivalent FePr3Ni9 cuboctahedra, and faces with sixteen NiPr3Fe3Ni6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 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: 1757886
• Report Number(s): mp-1219997
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ni-Pr
PrFeNi4
crystal structure