Materials Data on HfNbO4 by Materials Project

Abstract

HfNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.13–2.35 Å. Nb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Nb4+ atom.