Materials Data on Mn2Nb2ZnO9 by Materials Project

Abstract

Nb2Mn2ZnO9 is zeta iron carbide-derived structured and crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are three shorter (1.98 Å) and three longer (2.08 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (1.99 Å) and three longer (2.07 Å) Nb–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Mn–O bond lengths are 2.19 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zn–O bond lengths are 1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn3+ atoms.