Materials Data on NaMo4C4NO14 by Materials Project

Abstract

Na(Mo2O7)2C4N crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four C4N clusters and one Na(Mo2O7)2 sheet oriented in the (0, 0, 1) direction. In each C4N cluster, there are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.74 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. N3- is bonded in a distorted bent 150 degrees geometry to four C+1.50+ atoms. In the Na(Mo2O7)2 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.45 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.59 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom.