Materials Data on Mn3Ga by Materials Project

Abstract

Mn3Ga is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with twelve equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn12 cuboctahedra, faces with two equivalent GaMn6Ga6 cuboctahedra, and faces with eighteen MnMn12 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.60 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with eighteen equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve MnMn12 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with twelve equivalent MnMn12 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve equivalent MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å.