Materials Data on Ta2N3O by Materials Project
Ta2N3O crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.67- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ON6O2 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.10 Å. N+2.67- is bonded in a distorted square co-planar geometry to four equivalent Ta5+ and two equivalent O2- atoms. Both N–O bond lengths are 2.72 Å. O2- is bonded to six equivalent N+2.67- and two equivalent O2- atoms to form ON6O2 hexagonal bipyramids that share corners with eight equivalent ON6O2 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. Both O–O bond lengths are 2.80 Å.