Materials Data on ErFeNi by Materials Project

Abstract

ErFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Ni atoms. There are two shorter (2.98 Å) and four longer (3.01 Å) Er–Fe bond lengths. There are four shorter (2.90 Å) and two longer (3.05 Å) Er–Ni bond lengths. Fe is bonded to six equivalent Er, two equivalent Fe, and four equivalent Ni atoms to form FeEr6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiEr6Fe4Ni2 cuboctahedra, corners with ten equivalent FeEr6Fe2Ni4 cuboctahedra, edges with six equivalent FeEr6Fe2Ni4 cuboctahedra, faces with six equivalent FeEr6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiEr6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. All Fe–Ni bond lengths are 2.55 Å. Ni is bonded to six equivalent Er, four equivalent Fe, and two equivalent Ni atoms to form NiEr6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeEr6Fe2Ni4 cuboctahedra, corners with ten equivalent NiEr6Fe4Ni2 cuboctahedra, edges with six equivalent NiEr6Fe4Ni2 cuboctahedra, faces with six equivalent NiEr6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeEr6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å.