Materials Data on Rb2UO3F4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1730504· OSTI ID:1730504

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1730504
• Report Number(s): mp-1179952
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-Rb-U
Rb2UO3F4
crystal structure