Materials Data on ScNi2SbO6 by Materials Project

Abstract

ScNi2SbO6 is Corundum-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent SbO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.06 Å) and three longer (2.21 Å) Sc–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent SbO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are three shorter (2.06 Å) and three longer (2.14 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent ScO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are three shorter (2.07 Å) and three longer (2.18 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent ScO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (1.99 Å) and three longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sc3+, two Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Sc3+, two Ni2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OScNi2Sb trigonal pyramids.