Materials Data on In3CuSe5 by Materials Project

Abstract

CuIn3Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.51 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.73 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a tetrahedral geometry to one Cu1+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.