Materials Data on V3CrGaSe8 by Materials Project

Abstract

V3CrGaSe8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V+3.33+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.46–2.69 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent VSe6 octahedra. There are three shorter (2.50 Å) and three longer (2.60 Å) Cr–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra and corners with nine equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.46 Å) and one longer (2.48 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent V+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent V+3.33+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded to three equivalent V+3.33+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeV3Ga tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent V+3.33+, one Cr3+, and one Ga3+ atom to form a mixture of edge and corner-sharing SeV2CrGa tetrahedra.