DOE OSTI2020
In3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to eight In and four equivalent Ga atoms to form InIn8Ga4 cuboctahedra that share corners with twelve equivalent InIn8Ga4 cuboctahedra, edges with eight equivalent GaIn12 cuboctahedra, edges with sixteen InIn8Ga4 cuboctahedra, faces with four equivalent GaIn12 cuboctahedra, and faces with fourteen InIn8Ga4 cuboctahedra. There are four shorter (3.26 Å) and four longer (3.37 Å) In–In bond lengths. All In–Ga bond lengths are 3.26 Å. In the second In site, In is bonded to eight equivalent In and four equivalent Ga atoms to form InIn8Ga4 cuboctahedra that share corners with four equivalent InIn8Ga4 cuboctahedra, corners with eight equivalent GaIn12 cuboctahedra, edges with twenty-four InIn8Ga4 cuboctahedra, faces with six equivalent GaIn12 cuboctahedra, and faces with twelve InIn8Ga4 cuboctahedra. All In–Ga bond lengths are 3.37 Å. Ga is bonded to twelve In atoms to form distorted GaIn12 cuboctahedra that share corners with four equivalent GaIn12 cuboctahedra, corners with eight equivalent InIn8Ga4 cuboctahedra, edges with eight equivalent GaIn12 cuboctahedra, edges with sixteen equivalent InIn8Ga4 cuboctahedra, faces with four equivalent GaIn12 cuboctahedra, and faces with fourteen InIn8Ga4 cuboctahedra.