Materials Data on Na3MoN3 by Materials Project
Na3MoN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–3.01 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.60 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.83–1.96 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.82–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the second N3- site, N3- is bonded to five Na1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NNa5Mo octahedra. The corner-sharing octahedra tilt angles range from 47–59°. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the fourth N3- site, N3- is bonded to five Na1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NNa5Mo octahedra. The corner-sharing octahedra tilt angles range from 47–59°. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to five Na1+ and two Mo6+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Mo6+ atoms.