Materials Data on Ba10Ta10(N3O7)3 by Materials Project

Abstract

Ba10Ta10(N3O7)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and ten O2- atoms to form BaN2O10 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. Both Ba–N bond lengths are 2.88 Å. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. All Ba–N bond lengths are 2.92 Å. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. There are four shorter (2.93 Å) and four longer (2.94 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Ba–N bond lengths. There are six shorter (2.92 Å) and two longer (2.94 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. There are five inequivalent Ta+4.90+ sites. In the first Ta+4.90+ site, Ta+4.90+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Ta–N bond length is 1.92 Å. There are four shorter (2.07 Å) and one longer (2.21 Å) Ta–O bond lengths. In the second Ta+4.90+ site, Ta+4.90+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.03 Å) and one longer (2.17 Å) Ta–N bond lengths. All Ta–O bond lengths are 2.07 Å. In the third Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. In the fourth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.09 Å. In the fifth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms.