Materials Data on V4GaSe8 by Materials Project
V4GaSe8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. V+3.25+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent VSe6 octahedra. There are three shorter (2.44 Å) and three longer (2.69 Å) V–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent V+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeV3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent V+3.25+ atoms.