Materials Data on InCuSe2 by Materials Project

Abstract

CuInSe2 is Theoretical Carbon Structure-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.56 Å) Cu–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.70 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three equivalent In3+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one In3+ atom to form corner-sharing SeInCu3 tetrahedra.