Materials Data on AsIrS by Materials Project

Abstract

IrAsS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent As3- and three equivalent S2- atoms to form IrAs3S3 octahedra that share corners with twelve equivalent IrAs3S3 octahedra, corners with three equivalent AsIr3S tetrahedra, and corners with three equivalent SAsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ir–As bond lengths are 2.46 Å. All Ir–S bond lengths are 2.43 Å. As3- is bonded to three equivalent Ir5+ and one S2- atom to form distorted AsIr3S tetrahedra that share corners with three equivalent IrAs3S3 octahedra, corners with six equivalent AsIr3S tetrahedra, and corners with nine equivalent SAsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–S bond length is 2.34 Å. S2- is bonded to three equivalent Ir5+ and one As3- atom to form SAsIr3 tetrahedra that share corners with three equivalent IrAs3S3 octahedra, corners with six equivalent SAsIr3 tetrahedra, and corners with nine equivalent AsIr3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.