Materials Data on NiSbS by Materials Project

Abstract

NiSbS is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted NiSb3S3 octahedra that share corners with twelve equivalent NiSb3S3 octahedra, corners with three equivalent SbNi3S trigonal pyramids, and corners with three equivalent SNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ni–Sb bond lengths are 2.56 Å. All Ni–S bond lengths are 2.37 Å. Sb1- is bonded to three equivalent Ni3+ and one S2- atom to form distorted SbNi3S trigonal pyramids that share corners with three equivalent NiSb3S3 octahedra, corners with six equivalent SbNi3S trigonal pyramids, and corners with nine equivalent SNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–S bond length is 2.57 Å. S2- is bonded to three equivalent Ni3+ and one Sb1- atom to form distorted SNi3Sb trigonal pyramids that share corners with three equivalent NiSb3S3 octahedra, corners with six equivalent SNi3Sb trigonal pyramids, and corners with nine equivalent SbNi3S trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.