Materials Data on Ba3MoN4 by Materials Project

Abstract

Ba3MoN4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are eleven 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 2.72–3.15 Å. In the second 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 2.76–3.33 Å. In the third 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 2.63–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to six N3- atoms. There are three shorter (2.74 Å) and three longer (3.35 Å) Ba–N bond lengths. In the fifth 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 2.67–3.11 Å. In the sixth 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 2.69–3.19 Å. In the seventh 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 2.70–3.23 Å. In the eighth 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 2.78–3.38 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.76 Å) and three longer (3.33 Å) Ba–N bond lengths. In the tenth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are three shorter (2.80 Å) and three longer (3.08 Å) Ba–N bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.20 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mo–N bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.88–1.90 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There is three shorter (1.88 Å) and one longer (1.90 Å) Mo–N bond length. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Mo6+ atom. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Mo6+ atom.