Materials Data on La4Mn(NiO4)3 by Materials Project

Abstract

La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Mn–O bond lengths are 1.93 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ni–O bond lengths. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ni–O bond lengths are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms.