Materials Data on Mn3Nb8FeO24 by Materials Project

Abstract

Nb8Mn3FeO24 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four 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 1.83–2.35 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 1.83–2.35 Å. In the third 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 1.83–2.35 Å. In the fourth 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. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. In the second Mn2+ site, 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 2.17–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 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 2.14–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. 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 three Nb5+ atoms. 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 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn2+, and one Fe2+ atom.