Materials Data on CoNi(SbS)2 by Materials Project

Abstract

CoNi(SbS)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to three Sb and three S2- atoms to form CoSb3S3 octahedra that share corners with four equivalent CoSb3S3 octahedra, corners with eight equivalent NiSb3S3 octahedra, and a cornercorner with one SCoNi2Sb trigonal pyramid. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Co–Sb bond distances ranging from 2.50–2.53 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Co–S bond lengths. Ni2+ is bonded to three Sb and three S2- atoms to form distorted NiSb3S3 octahedra that share corners with four equivalent NiSb3S3 octahedra, corners with eight equivalent CoSb3S3 octahedra, and corners with two equivalent SCoNi2Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.56 Å) and one longer (2.58 Å) Ni–Sb bond lengths. There are two shorter (2.36 Å) and one longer (2.37 Å) Ni–S bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to one Co2+, two equivalent Ni2+, and one S2- atom. The Sb–S bond length is 2.57 Å. In the second Sb site, Sb is bonded in a 4-coordinate geometry to two equivalent Co2+, one Ni2+, and one S2- atom. The Sb–S bond length is 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co2+, two equivalent Ni2+, and one Sb atom to form distorted SCoNi2Sb trigonal pyramids that share a cornercorner with one CoSb3S3 octahedra, corners with two equivalent NiSb3S3 octahedra, and corners with two equivalent SCoNi2Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 79–81°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Co2+, one Ni2+, and one Sb atom.