Materials Data on Mn3Ga by Materials Project

Abstract

Mn3Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with twelve equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. In the third Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the fourth Mn site, Mn is bonded to sixteen Mn atoms to form MnMn16 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with sixteen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with thirty-four MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–5.21 Å. In the fifth Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. All Mn–Ga bond lengths are 2.62 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn9Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.61 Å.