Materials Data on UH4C2SeN4O7 by Materials Project

Abstract

UC2N4H4SeO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two UC2N4H4SeO7 ribbons oriented in the (0, 0, 1) direction. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and one Se2- atom.