Materials Data on Te2Ir by Materials Project

Abstract

IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with four equivalent IrTe6 octahedra, corners with two equivalent TeTeIr3 tetrahedra, and edges with four equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.64–2.74 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with eight IrTe6 octahedra, a cornercorner with one TeTeIr3 tetrahedra, and edges with two equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.63–2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ir4+ and one Te2- atom to form distorted TeTeIr3 tetrahedra that share corners with three IrTe6 octahedra and corners with six equivalent TeTeIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–84°. The Te–Te bond length is 2.94 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ir4+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.