Materials Data on Rb2U2O7 by Materials Project

Abstract

Rb2U2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Rb–O bond distances ranging from 2.79–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Rb–O bond distances ranging from 2.79–2.98 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.71 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom.