Materials Data on Nd4Mn(NiO4)3 by Materials Project

Abstract

Nd4Mn(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 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 2.36–2.74 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 2.37–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. There are three 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 two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ni–O bond distances ranging from 2.03–2.06 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four shorter (2.03 Å) and two longer (2.04 Å) Ni–O bond lengths. In the third 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 26–27°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ni–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn2+, and one Ni+3.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ni+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn2+, and one Ni+3.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ni+3.33+ atoms to form distorted corner-sharing ONd2Ni2 tetrahedra.