Materials Data on UH16C4(NO3)2 by Materials Project

Abstract

UC4H16(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC4H16(NO3)2 clusters. U4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to two C+0.50- and one O2- atom. The N–O bond length is 1.41 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are three 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 water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U4+, one N3-, and one H1+ atom.