Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and six O2- atoms. There are a spread of Sr–N bond distances ranging from 2.76–2.98 Å. There are a spread of Sr–O bond distances ranging from 2.60–2.91 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 2.74–2.93 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.21 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 2.67–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.19 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–20°. There is one shorter (1.97 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are one shorter (1.99 Å) and one longer (2.01 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 2.01–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent 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 equivalent Ta5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-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 equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms.