Materials Data on Ga2FeNi9 by Materials Project

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

DOI:https://doi.org/10.17188/1758895· OSTI ID:1758895

FeNi9Ga2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with twelve NiFe4Ni8 cuboctahedra. There are eight shorter (2.45 Å) and four longer (2.51 Å) Fe–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with twelve NiFe4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Fe2Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiFe4Ni8 cuboctahedra, edges with four equivalent FeNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa2Fe2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.54 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to two equivalent Fe, eight Ni, and two equivalent Ga atoms to form NiGa2Fe2Ni8 cuboctahedra that share corners with twelve NiGa2Fe2Ni8 cuboctahedra, edges with four equivalent FeNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiFe4Ni8 cuboctahedra, faces with two equivalent FeNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Ga bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa2Fe2Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ga bond lengths are 2.51 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiFe4Ni8 cuboctahedra, a faceface with one FeNi12 cuboctahedra, faces with five equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

• 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: 1758895
• Report Number(s): mp-1225169
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ga-Ni
Ga2FeNi9
crystal structure