Materials Data on Mn3Ga by Materials Project

Abstract

Mn3Ga is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga4 cuboctahedra, edges with six equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with sixteen MnMn8Ga4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.70 Å. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga4 cuboctahedra, edges with six equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with sixteen MnMn8Ga4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.69 Å. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga4 cuboctahedra, edges with six equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with sixteen MnMn8Ga4 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Ga bond lengths. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with six equivalent GaMn12 cuboctahedra, corners with twelve MnMn8Ga4 cuboctahedra, edges with eighteen MnMn8Ga4 cuboctahedra, faces with eight equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga4 cuboctahedra.