Materials Data on Mo5N4O17 by Materials Project

Abstract

Mo5NO16N2NO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, two nitroxyl molecules, and one Mo5NO16 cluster. In the Mo5NO16 cluster, there are five 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 1.70–2.24 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.26 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) N–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one N1+ atom. 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 bent 150 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.