Materials Data on Nd4Mn3NiO12 by Materials Project

Abstract

Nd4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. All Mn–O bond lengths are 1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn+2.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn+2.67+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded to two Nd3+ and two Mn+2.67+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+, one Mn+2.67+, and one Ni4+ atom to form distorted corner-sharing ONd2MnNi tetrahedra.