Materials Data on La4MgCr3O12 by Materials Project

Abstract

MgLa4Cr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is four shorter (1.92 Å) and two longer (2.03 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Cr+3.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Cr+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Cr+3.33+ atom.