Materials Data on UH6C3SeN2O7 by Materials Project

Abstract

UC2N2H4SeO7CH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methane molecules and one UC2N2H4SeO7 sheet oriented in the (1, 0, 0) direction. In the UC2N2H4SeO7 sheet, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. 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. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.