Materials Data on SbIrS by Materials Project

Abstract

IrSbS is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent Sb3- and three equivalent S2- atoms to form IrSb3S3 octahedra that share corners with twelve equivalent IrSb3S3 octahedra, corners with three equivalent SbIr3S tetrahedra, and corners with three equivalent SSbIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ir–Sb bond distances ranging from 2.60–2.63 Å. There are a spread of Ir–S bond distances ranging from 2.44–2.49 Å. Sb3- is bonded to three equivalent Ir5+ and one S2- atom to form distorted SbIr3S tetrahedra that share corners with three equivalent IrSb3S3 octahedra, corners with six equivalent SbIr3S tetrahedra, and corners with nine equivalent SSbIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–81°. The Sb–S bond length is 2.53 Å. S2- is bonded to three equivalent Ir5+ and one Sb3- atom to form SSbIr3 tetrahedra that share corners with three equivalent IrSb3S3 octahedra, corners with six equivalent SSbIr3 tetrahedra, and corners with nine equivalent SbIr3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°.