Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.78–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to four N3- and seven O2- atoms. There are a spread of Sr–N bond distances ranging from 2.74–3.09 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.00 Å. In the third 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 2.67–2.95 Å. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fourth 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 2.67–3.08 Å. There are a spread of Sr–O bond distances ranging from 2.68–3.30 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.03–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ta–N bond distances ranging from 1.95–2.09 Å. There are a spread of Ta–O bond distances ranging from 2.09–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. The Ta–N bond length is 1.94 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ta–N bond distances ranging from 1.97–2.03 Å. There are a spread of Ta–O bond distances ranging from 2.07–2.16 Å. There are four 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. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-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 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms.