Materials Data on CrGaSe3 by Materials Project

Abstract

CrGaSe3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with four equivalent CrSe6 octahedra, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Cr–Se bond distances ranging from 2.56–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Ga3+ atom.