Materials Data on ZrMnNi by Materials Project

Abstract

ZrMnNi1.0 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Mn, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.08 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and four longer (2.94 Å) Zr–Mn bond lengths. All Zr–Ni bond lengths are 2.94 Å. Mn is bonded to six equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with eight equivalent NiZr6Mn4Ni2 cuboctahedra, corners with ten equivalent MnZr6Mn2Ni4 cuboctahedra, edges with six equivalent MnZr6Mn2Ni4 cuboctahedra, faces with six equivalent MnZr6Mn2Ni4 cuboctahedra, and faces with twelve equivalent NiZr6Mn4Ni2 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. All Mn–Ni bond lengths are 2.50 Å. Ni is bonded to six equivalent Zr, four equivalent Mn, and two equivalent Ni atoms to form NiZr6Mn4Ni2 cuboctahedra that share corners with eight equivalent MnZr6Mn2Ni4 cuboctahedra, corners with ten equivalent NiZr6Mn4Ni2 cuboctahedra, edges with six equivalent NiZr6Mn4Ni2 cuboctahedra, faces with six equivalent NiZr6Mn4Ni2 cuboctahedra, and faces with twelve equivalent MnZr6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å.