Materials Data on InSiIr by Materials Project

Abstract

IrInSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent Si4- atoms to form distorted IrSi6 octahedra that share corners with six equivalent IrSi6 octahedra, corners with twelve equivalent InSi4 tetrahedra, edges with twelve equivalent IrSi6 octahedra, and faces with four equivalent InSi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–Si bond lengths are 3.11 Å. In1+ is bonded to four equivalent Si4- atoms to form InSi4 tetrahedra that share corners with twelve equivalent IrSi6 octahedra, corners with twelve equivalent InSi4 tetrahedra, and faces with four equivalent IrSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. All In–Si bond lengths are 2.69 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Ir3+ and four equivalent In1+ atoms.