Materials Data on Nb2Zn3O8 by Materials Project
Zn3Nb2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZnO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded to one Nb5+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing ONbZn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three equivalent Zn2+ atoms.