Materials Data on BaTaNO2 by Materials Project

Abstract

BaTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent BaN4O8 cuboctahedra, faces with six equivalent BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. All Ba–O bond lengths are 2.93 Å. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. All Ta–O bond lengths are 2.07 Å. N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms.