Materials Data on Cs2U2O7 by Materials Project

Abstract

Cs2U2O7 crystallizes in the monoclinic C2 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 2.99–3.51 Å. U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of U–O bond distances ranging from 1.88–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent U6+ atoms.