Materials Data on MnNb4FeO12 by Materials Project

Abstract

Nb4MnFeO12 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.34 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.35 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn2+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn2+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Fe2+ atom.