Materials Data on MnNb2ZnO8 by Materials Project
Nb2MnZnO8 crystallizes in the monoclinic C2 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 1.80–2.39 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms.