Materials Data on Mo2H5C5N3O14 by Materials Project

Abstract

Mo2C5N3H5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent NO6 pentagonal pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one NO6 pentagonal pyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.29 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six O2- atoms to form distorted NO6 pentagonal pyramids that share corners with two equivalent MoO6 octahedra and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–77°. There are a spread of N–O bond distances ranging from 2.78–3.22 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of N–O bond distances ranging from 2.86–3.20 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ and two equivalent N3- atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one C4+, and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one C4+, and one N3- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one N3- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one C4+, and one N3- atom.