Materials Data on CsU2H(C2O7)2 by Materials Project

Abstract

CsU2H(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.50 Å. U5+ 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 1.80–2.47 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. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. 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 single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U5+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U5+, and one C4+ atom.