Materials Data on Rb2U2Cl4O7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1726459· OSTI ID:1726459

Rb2U2O7Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.42 Å. There are a spread of Rb–Cl bond distances ranging from 3.47–3.78 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.51 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.51 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–2.33 Å. There are a spread of U–Cl bond distances ranging from 2.73–2.91 Å. In the second U site, U is bonded in a 3-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–3.09 Å. There are a spread of U–Cl bond distances ranging from 2.69–2.81 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one U, and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a water-like geometry to one Rb and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three Rb and one U atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to three Rb and one U atom. In the third Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two U atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Rb and two U atoms.

• 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: 1726459
• Report Number(s): mp-1203457
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-O-Rb-U
Rb2U2Cl4O7
crystal structure