Materials Data on UH18C7(N2O3)4 by Materials Project

Abstract

UC5N2H4O11(CN3H6)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules, two water molecules, and two UC5N2H4O11 clusters. In each UC5N2H4O11 cluster, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.43 Å. There are five inequivalent C+3.71+ sites. In the first C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C+3.71+ site, C+3.71+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C+3.71+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.71+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+3.71+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+3.71+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one C+3.71+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+3.71+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+3.71+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom.