Materials Data on In3AsSe3 by Materials Project

Abstract

In3Se3As crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form corner-sharing InAsSe3 tetrahedra. The In–As bond length is 2.67 Å. There are one shorter (2.56 Å) and two longer (2.69 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to three equivalent As3- and one Se2- atom to form corner-sharing InAs3Se tetrahedra. There are two shorter (2.65 Å) and one longer (2.66 Å) In–As bond lengths. The In–Se bond length is 2.65 Å. As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.