Materials Data on CoNiSb6 by Materials Project

Abstract

CoNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Sb+0.67- atoms to form CoSb6 octahedra that share corners with two equivalent CoSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. Ni2+ is bonded to six Sb+0.67- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom. In the fourth Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom.