Materials Data on H9RhC5NO5 by Materials Project

Abstract

RhC5NH9O5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one RhC5NH9O5 cluster. Rh4+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Rh–O bond distances ranging from 2.06–2.31 Å. There are five inequivalent C sites. In the first C site, C 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 (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C site, C is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to three C atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one C atom.