Materials Data on TaNO by Materials Project

Abstract

TaON crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one TaO ribbon oriented in the (0, 0, 1) direction and one Ta2N3O2 framework. In the TaO ribbon, Ta5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ta–O bond lengths are 1.96 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the Ta2N3O2 framework, Ta5+ is bonded to three equivalent N3- and two equivalent O2- atoms to form corner-sharing TaN3O2 trigonal bipyramids. All Ta–N bond lengths are 1.93 Å. Both Ta–O bond lengths are 1.96 Å. N3- is bonded in a linear geometry to two equivalent Ta5+ atoms. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.