Materials Data on Rb2UO3F4 by Materials Project

Abstract

Rb2UO3F4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.35 Å. There are a spread of Rb–F bond distances ranging from 2.84–3.12 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Rb–O bond distances ranging from 2.91–2.95 Å. There are a spread of Rb–F bond distances ranging from 2.74–3.37 Å. U is bonded in a 7-coordinate geometry to three O and four F atoms. There are two shorter (1.91 Å) and one longer (2.36 Å) U–O bond lengths. There are a spread of U–F bond distances ranging from 2.19–2.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one U, and one F atom. The O–F bond length is 1.49 Å. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Rb and two equivalent U atoms. In the second F site, F is bonded in a 1-coordinate geometry to two Rb and one O atom. In the third F site, F is bonded in a 4-coordinate geometry to three Rb and one U atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two Rb and one U atom.