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Title: Materials Data on Rb7U8V2ClO32 by Materials Project

Abstract

Rb7U8V2O32Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–2.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.39 Å. There are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of U–O bond distances ranging from 1.84–2.40 Å. The U–Cl bond length is 2.92 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra,more » a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.85–2.56 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of U–O bond distances ranging from 1.85–2.40 Å. The U–Cl bond length is 2.90 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.85–2.56 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.85–2.31 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share edges with two UO7 pentagonal bipyramids. There is one shorter (1.66 Å) and three longer (1.77 Å) V–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two U6+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U6+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two U6+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two U6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-704417
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb7U8V2ClO32; Cl-O-Rb-U-V
OSTI Identifier:
1285719
DOI:
https://doi.org/10.17188/1285719

Citation Formats

The Materials Project. Materials Data on Rb7U8V2ClO32 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1285719.
The Materials Project. Materials Data on Rb7U8V2ClO32 by Materials Project. United States. doi:https://doi.org/10.17188/1285719
The Materials Project. 2019. "Materials Data on Rb7U8V2ClO32 by Materials Project". United States. doi:https://doi.org/10.17188/1285719. https://www.osti.gov/servlets/purl/1285719. Pub date:Tue Nov 05 00:00:00 EST 2019
@article{osti_1285719,
title = {Materials Data on Rb7U8V2ClO32 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb7U8V2O32Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–2.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.39 Å. There are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of U–O bond distances ranging from 1.84–2.40 Å. The U–Cl bond length is 2.92 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.85–2.56 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of U–O bond distances ranging from 1.85–2.40 Å. The U–Cl bond length is 2.90 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.85–2.56 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.85–2.31 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share edges with two UO7 pentagonal bipyramids. There is one shorter (1.66 Å) and three longer (1.77 Å) V–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two U6+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U6+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two U6+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two U6+ atoms.},
doi = {10.17188/1285719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}