Materials Data on LaTiCrO6 by Materials Project

Abstract

LaTiCrO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.46–3.03 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Cr–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom.