Materials Data on TeAsIr by Materials Project

Abstract

IrAsTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent As3- and three equivalent Te2- atoms to form IrTe3As3 octahedra that share corners with twelve equivalent IrTe3As3 octahedra, corners with three equivalent TeAsIr3 tetrahedra, and corners with three equivalent AsTeIr3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Ir–As bond lengths are 2.53 Å. All Ir–Te bond lengths are 2.66 Å. As3- is bonded to three equivalent Ir5+ and one Te2- atom to form AsTeIr3 trigonal pyramids that share corners with three equivalent IrTe3As3 octahedra, corners with nine equivalent TeAsIr3 tetrahedra, and corners with six equivalent AsTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Te bond length is 2.65 Å. Te2- is bonded to three equivalent Ir5+ and one As3- atom to form TeAsIr3 tetrahedra that share corners with three equivalent IrTe3As3 octahedra, corners with six equivalent TeAsIr3 tetrahedra, and corners with nine equivalent AsTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.