Materials Data on Sr2ScNbO6 by Materials Project

Abstract

Sr2(ScNb)O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Sc–O bond lengths are 2.11 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom.