DOI: 10.17188/1289451
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.87 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.79–3.03 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form SrN2O10 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.88 Å. There are a spread of Sr–O bond distances ranging from 2.77–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form SrN6O6 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.83–2.92 Å. There are a spread of Sr–O bond distances ranging from 2.80–3.05 Å. There are three 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 eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There is one shorter (1.97 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.17 Å. In the third Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form TaN3O3 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–N bond distances ranging from 1.95–2.11 Å. There are two shorter (2.02 Å) and one longer (2.18 Å) Ta–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear 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.