Materials Data on Mo2H9C2NO7 by Materials Project

Abstract

Mo4NH2O14N(CH3)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight hydrogen molecules; four tetramethylammonium molecules; and two Mo4NH2O14 ribbons oriented in the (0, 1, 0) direction. In each Mo4NH2O14 ribbon, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.58 Å. In the second Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third Mo4+ site, Mo4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.91–2.35 Å. N3- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (3.00 Å) N–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent N3- and one O2- atom. The O–O bond length is 1.23 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ and one N3- atom.