Materials Data on Ba7SiB3NO13 by Materials Project

Abstract

Ba7B3SiNO13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to two equivalent N1- and eight O2- atoms. There are one shorter (3.04 Å) and one longer (3.35 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to two equivalent N1- and eight O2- atoms. There are one shorter (3.04 Å) and one longer (3.35 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to two equivalent N1- and eight O2- atoms. There are one shorter (3.04 Å) and one longer (3.35 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to two equivalent N1- and eight O2- atoms. There are one shorter (3.04 Å) and one longer (3.35 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. N1- is bonded in a 9-coordinate geometry to six Ba2+ and three equivalent O2- atoms. All N–O bond lengths are 3.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one N1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Ba2+ and one Si4+ atom.