Materials Data on Mo2NO7 by Materials Project

Abstract

Mo2NO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2NO7 sheet oriented in the (1, 1, -1) direction. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.56 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.16 Å. In the third 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 1.71–2.38 Å. In the fourth 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 1.71–2.30 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.80 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.83 Å. In the third N5+ site, N5+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.83 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo+4.50+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one N5+ atom. 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 trigonal non-coplanar geometry to three Mo+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.