Materials Data on Ba5(SiN3)2 by Materials Project

Abstract

Ba5Si2N6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.64–2.76 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.33 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.32 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.85 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.84 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom.