Materials Data on CsU2H3(C2O7)2 by Materials Project

Abstract

CsU2H3(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.41 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms.