Materials Data on SnIrSe2 by Materials Project

Abstract

IrSnSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Se atoms. All Ir–Sn bond lengths are 2.92 Å. All Ir–Se bond lengths are 2.92 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms. All Sn–Se bond lengths are 2.92 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four equivalent Sn and four equivalent Se atoms to form distorted edge-sharing SeSn4Se4 tetrahedra. All Se–Se bond lengths are 2.92 Å. In the second Se site, Se is bonded in a distorted body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms.