Materials Data on Cs4U3Si4O17 by Materials Project

Abstract

Cs4U3Si4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.25 Å. There are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two UO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of U–O bond distances ranging from 2.14–2.26 Å. In the second U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.08 Å) and four longer (2.22 Å) U–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one U+4.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one U+4.67+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one U+4.67+, and one Si4+ atom.