Materials Data on MgGa3 by Materials Project

Abstract

MgGa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with twenty-four GaMg4Ga8 cuboctahedra, edges with eight equivalent MgGa12 cuboctahedra, edges with eight equivalent GaMg4Ga4 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with six equivalent GaMg4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.05 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight equivalent Ga atoms to form GaMg4Ga8 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with twenty GaMg4Ga8 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, faces with four equivalent GaMg4Ga8 cuboctahedra, and faces with six equivalent MgGa12 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded to four equivalent Mg and four equivalent Ga atoms to form distorted GaMg4Ga4 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with sixteen GaMg4Ga8 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, and faces with six equivalent GaMg4Ga4 cuboctahedra.