Materials Data on Sr2SmTaO6 by Materials Project

Abstract

Sr2SmTaO6 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 2.53–3.02 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are two shorter (2.32 Å) and four longer (2.33 Å) Sm–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ta–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Sm3+, and one Ta5+ atom to form distorted corner-sharing OSr2SmTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Ta5+ atom.