Materials Data on Ca2TiWO6 by Materials Project

Abstract

Ca2TiWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of W–O bond distances ranging from 2.02–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom.