Materials Data on HfTaNO3 by Materials Project

Abstract

HfTaO3N crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Hf–N bond lengths are 2.40 Å. There are a spread of Hf–O bond distances ranging from 2.03–2.53 Å. Ta5+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ta–N bond lengths are 2.00 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.48 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms.