Materials Data on Ca2GdTaO6 by Materials Project

Abstract

Ca2GdTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.03 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Gd–O bond distances ranging from 2.28–2.32 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Ta–O bond distances ranging from 2.00–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Gd3+, and one Ta5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Gd3+, and one Ta5+ atom to form distorted corner-sharing OCa2GdTa tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Gd3+, and one Ta5+ atom.