Materials Data on CsU(OF)3 by Materials Project

CsU(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.47 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. U is bonded to three O and four F atoms to form distorted edge-sharing UO3F4 pentagonal bipyramids. There are two shorter (1.83 Å) and one longer (2.41 Å) U–O bond lengths. There are a spread of U–F bond distances ranging from 2.17–2.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a distorted water-like geometry to one Cs and one U atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom.