Materials Data on Ge3Ir2Se3 by Materials Project

Abstract

Ir2Ge3Se3 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 Ge and three equivalent Se atoms to form IrGe3Se3 octahedra that share corners with six equivalent IrGe3Se3 octahedra, corners with six equivalent GeIr2Se2 tetrahedra, and corners with six equivalent SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Ir–Ge bond lengths are 2.44 Å. All Ir–Se bond lengths are 2.52 Å. In the second Ir site, Ir is bonded to three Ge and three Se atoms to form IrGe3Se3 octahedra that share corners with six IrGe3Se3 octahedra, corners with six GeIr2Se2 tetrahedra, and corners with six SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.42 Å) and one longer (2.44 Å) Ir–Ge bond lengths. There are a spread of Ir–Se bond distances ranging from 2.52–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.75 Å) Ge–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the second Se site, Se is bonded to two Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.