DOE OSTI2020
Mn3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 twelve equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.67 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.55 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Ga atoms to form MnMn8Ga4 cuboctahedra that share corners with four equivalent MnMn8Ga4 cuboctahedra, corners with eight equivalent GaMn12 cuboctahedra, edges with twenty-four MnMn8Ga4 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga4 cuboctahedra. All Mn–Ga bond lengths are 2.67 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with eight equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen equivalent MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra.