Materials Data on Cu2SnSe3 by Materials Project

Abstract

Cu2SnSe3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten equivalent CuSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.