Materials Data on Mo2C4NO7 by Materials Project
Mo4CO14(C)2C3NC2N crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two 1-azabicyclo(1.1.0)butane molecules; two ch3nc molecules; four methane molecules; and one Mo4CO14 ribbon oriented in the (0, 0, 1) direction. In the Mo4CO14 ribbon, there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.53 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.48 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.44 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom.