Materials Data on NbH12C4NO13 by Materials Project

Abstract

NbC2H6O9(CHO)2H2NH2O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four formaldehyde molecules, two hydrogen molecules, two NH2O2 clusters, and two NbC2H6O9 clusters. In each NH2O2 cluster, N3- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (2.00 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N3- and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In each NbC2H6O9 cluster, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.06 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. There are four 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.39 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one H1+ atom.