Materials Data on CoNiSb by Materials Project

Abstract

CoNiSb crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3- atoms. All Co–Sb bond lengths are 2.41 Å. In the second Co1+ site, Co1+ is bonded to six Sb3- atoms to form CoSb6 octahedra that share corners with three equivalent NiSb4 tetrahedra and edges with six equivalent CoSb6 octahedra. There are three shorter (2.59 Å) and three longer (2.77 Å) Co–Sb bond lengths. In the third Co1+ site, Co1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Co–Sb bond lengths are 2.66 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.52 Å. In the second Ni2+ site, Ni2+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with three equivalent CoSb6 octahedra and corners with six equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.44 Å) and one longer (2.50 Å) Ni–Sb bond lengths. In the third Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are three shorter (3.03 Å) and three longer (3.07 Å) Ni–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Co1+ and one Ni2+ atom. In the second Sb3- site, Sb3- is bonded in a 12-coordinate geometry to three equivalent Co1+ and six Ni2+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent Co1+ and six Ni2+ atoms.