Materials Data on ZrNbO4 by Materials Project

Abstract

ZrNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.38 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr3+ and one Nb5+ atom.