Materials Data on BiIrS by Materials Project
IrBiS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir is bonded to three equivalent Bi and three equivalent S atoms to form IrBi3S3 octahedra that share corners with twelve equivalent IrBi3S3 octahedra, corners with three equivalent BiIr3S tetrahedra, and corners with three equivalent SBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ir–Bi bond lengths are 2.71 Å. All Ir–S bond lengths are 2.47 Å. Bi is bonded to three equivalent Ir and one S atom to form distorted BiIr3S tetrahedra that share corners with three equivalent IrBi3S3 octahedra, corners with six equivalent BiIr3S tetrahedra, and corners with nine equivalent SBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–S bond length is 2.66 Å. S is bonded to three equivalent Ir and one Bi atom to form SBiIr3 trigonal pyramids that share corners with three equivalent IrBi3S3 octahedra, corners with nine equivalent BiIr3S tetrahedra, and corners with six equivalent SBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.