DOI: 10.17188/1318736
title: Materials Data on CaLa2Ti2Cr2O12 by Materials Project

description: CaLa2Ti2Cr2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.73 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Cr4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Cr4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom.