Materials Data on Ca2TaTiO6 by Materials Project

Abstract

Ca2TiTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Ta4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Ta4+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta4+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra.