Materials Data on ScNbO4 by Materials Project

Abstract

ScNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent ScO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Nb5+ atom.