Materials Data on LaCrFeO6 by Materials Project
LaCrFeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Cr–O bond distances ranging from 1.74–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom.