Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Sr–N bond lengths are 2.84 Å. There are four shorter (2.64 Å) and four longer (3.14 Å) Sr–O bond lengths. 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 SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. Both Ta–N bond lengths are 2.06 Å. All Ta–O bond lengths are 2.04 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.