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DOE OSTI2020

Materials Data on V3CrGaSe8 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VCr3GaSe8 by Materials Project

VCr3GaSe8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. There are three shorter (2.43 Å) and three longer (2.69 Å) V–Se bond lengths. Cr+2.67+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent VSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent VSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.45 Å) and three longer (2.47 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr+2.67+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded to one V5+, two equivalent Cr+2.67+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeVCr2Ga tetrahedra. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Cr+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one V5+ and two equivalent Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Cr2GaSe8 by Materials Project

V2Cr2GaSe8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. V+3.50+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent VSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.44–2.67 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 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 Cr–Se bond distances ranging from 2.48–2.61 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with six equivalent VSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.45 Å) and two longer (2.47 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one V+3.50+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent V+3.50+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded to one V+3.50+, two equivalent Cr3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeVCr2Ga tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent V+3.50+, one Cr3+, and one Ga3+ atom to form a mixture of edge and corner-sharing SeV2CrGa tetrahedra.

36 MATERIALS SCIENCE↗