Materials Data on Mn3NbO8 by Materials Project

Abstract

NbMn3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.92–2.19 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn+3.67+ atoms.