Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight 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. There are two shorter (2.91 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. Ta5+ is bonded to two equivalent N3- and four 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 1–15°. There is one shorter (1.91 Å) and one longer (2.07 Å) Ta–N bond length. There are three shorter (2.02 Å) and one longer (2.28 Å) Ta–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.