Materials Data on NaMoC2NO9 by Materials Project

Abstract

(NaMoC2O9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one NaMoC2O9 sheet oriented in the (0, 0, 1) direction. In the NaMoC2O9 sheet, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.98 Å. Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–1.95 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.29 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.