Materials Data on LiGaSi by Materials Project
LiGaSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Si4- atoms to form distorted LiSi6 octahedra that share corners with six equivalent LiSi6 octahedra, corners with twelve equivalent GaSi4 tetrahedra, edges with twelve equivalent LiSi6 octahedra, and faces with four equivalent GaSi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Si bond lengths are 2.94 Å. Ga3+ is bonded to four equivalent Si4- atoms to form distorted GaSi4 tetrahedra that share corners with twelve equivalent LiSi6 octahedra, corners with twelve equivalent GaSi4 tetrahedra, and faces with four equivalent LiSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ga–Si bond lengths are 2.55 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent Ga3+ atoms.