Materials Data on Rb2U3(IO5)4 by Materials Project

Abstract

Rb2U3(O5I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.23 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of U–O bond distances ranging from 1.83–2.45 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.83–2.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.38 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.80 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.