Materials Data on Ba3Si6(NO6)2 by Materials Project

Abstract

Ba3Si6O12N2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ba–N bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiNO3 tetrahedra. All Ba–O bond lengths are 2.78 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with four equivalent SiNO3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The Si–N bond length is 1.75 Å. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.