Materials Data on ScNiBO4 by Materials Project

Abstract

ScNiBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Sc–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sc3+, one Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Sc3+, two equivalent Ni2+, and one B3+ atom to form distorted corner-sharing OScNi2B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sc3+, one Ni2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+, two equivalent Ni2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two Ni2+ atoms to form corner-sharing OSc2Ni2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sc3+ and two equivalent Ni2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one B3+ atom.