Materials Data on Ca3LaTi2Cr2O12 by Materials Project

Abstract

Ca3LaTi2Cr2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.38–2.75 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 2.38–2.73 Å. In the third 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 2.38–2.74 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 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 22–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.02 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 20–26°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ 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 22–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. In the second Cr+3.50+ site, Cr+3.50+ 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 20–25°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Cr+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom.