Materials Data on Rb2U2Cr2O15F2 by Materials Project

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

DOI:https://doi.org/10.17188/1690731· OSTI ID:1690731

(RbUCrO7F)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one RbUCrO7F framework. In the RbUCrO7F framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Rb–O bond distances ranging from 2.92–3.45 Å. The Rb–F bond length is 2.99 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. The Rb–F bond length is 3.17 Å. There are two inequivalent U sites. In the first U site, U is bonded to five O and two F atoms to form UO5F2 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO5F2 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.35 Å. Both U–F bond lengths are 2.37 Å. In the second U site, U is bonded to five O and two F atoms to form UO5F2 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO5F2 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.36 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) U–F bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.69 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a 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 equivalent Rb and one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Cr atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the seventh O site, O is bonded in a distorted linear geometry to one U and one Cr atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cr atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Cr atom. In the eleventh O site, O is bonded in a distorted linear geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cr atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to one Rb and two U atoms. In the second F site, F is bonded in a trigonal non-coplanar 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: 1690731
• Report Number(s): mp-1196718
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-F-O-Rb-U
Rb2U2Cr2O15F2
crystal structure