Materials Data on MnNb8(FeO8)3 by Materials Project

Abstract

Nb8Mn(FeO8)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Nb+4.62+ sites. In the first Nb+4.62+ site, Nb+4.62+ 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 Nb+4.62+ site, Nb+4.62+ 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. In the third Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fourth Nb+4.62+ site, Nb+4.62+ 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. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra. There are four shorter (2.17 Å) and two longer (2.23 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.18 Å. In the second Fe3+ site, Fe3+ 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. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are four shorter (2.15 Å) and two longer (2.19 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+, one Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+, one Mn2+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+ and two Fe3+ atoms.