Materials Data on ZnIn3AsSe4 by Materials Project

Abstract

ZnIn3AsSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to one As3- and three Se2- atoms to form ZnAsSe3 tetrahedra that share corners with nine InAsSe3 tetrahedra. The Zn–As bond length is 2.50 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.68 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. As3- is bonded in a tetrahedral geometry to one Zn2+ and three In3+ atoms. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.