Materials Data on Sn3Ir2Se3 by Materials Project

Abstract

Ir2Sn3Se3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Sn and three equivalent Se atoms to form IrSn3Se3 octahedra that share corners with six equivalent IrSn3Se3 octahedra, corners with six equivalent SnIr2Se2 tetrahedra, and corners with six equivalent SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. All Ir–Sn bond lengths are 2.60 Å. All Ir–Se bond lengths are 2.56 Å. In the second Ir site, Ir is bonded to three Sn and three Se atoms to form IrSn3Se3 octahedra that share corners with six IrSn3Se3 octahedra, corners with six SnIr2Se2 tetrahedra, and corners with six SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ir–Sn bond distances ranging from 2.59–2.61 Å. There are a spread of Ir–Se bond distances ranging from 2.54–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.75 Å) and one longer (2.92 Å) Sn–Se bond lengths. In the second Sn site, Sn is bonded to two equivalent Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.74 Å) and one longer (2.92 Å) Sn–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. In the second Se site, Se is bonded to two Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°.