Materials Data on MnGa2Ni9 by Materials Project

Abstract

MnNi9Ga2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Ni atoms to form MnNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with twelve NiMn4Ni8 cuboctahedra. There are eight shorter (2.49 Å) and four longer (2.53 Å) Mn–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Mn and eight equivalent Ni atoms to form NiMn4Ni8 cuboctahedra that share corners with twelve NiMn4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiMn2Ga2Ni8 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 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 NiMn4Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiMn2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to two equivalent Mn, eight Ni, and two equivalent Ga atoms to form distorted NiMn2Ga2Ni8 cuboctahedra that share corners with twelve NiMn2Ga2Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiMn4Ni8 cuboctahedra, faces with two equivalent MnNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 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 NiMn2Ga2Ni8 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 2.53 Å. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiMn4Ni8 cuboctahedra, a faceface with one MnNi12 cuboctahedra, faces with five equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.