Materials Data on CaLaTiCrO6 by Materials Project
CaLaTiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.38–2.76 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 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 23–26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cr3+ 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 23–26°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom.