Materials Data on In2AsSe by Materials Project

Abstract

In2AsSe is Chalcopyrite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. Both In–Se bond lengths are 2.82 Å. In the second In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) In–As bond lengths. Both In–Se bond lengths are 2.82 Å. In the third In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.72 Å. Both In–Se bond lengths are 2.81 Å. In the fourth In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) In–Se bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight SeIn4 tetrahedra. In the second As3- site, As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight SeIn4 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra. In the second Se2- site, Se2- is bonded to four In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra.