Materials Data on Ca2ScTaO6 by Materials Project

Abstract

Ca2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All Sc–O bond lengths are 2.12 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Sc3+, and one Ta5+ atom to form distorted corner-sharing OCa2ScTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom.