Materials Data on Sr2SmNbO6 by Materials Project

Abstract

Sr2SmNbO6 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.01 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are two shorter (2.32 Å) and four longer (2.33 Å) Sm–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OSr2SmNb tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Nb5+ atom.