Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.10 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.02 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms.