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Title: Materials Data on Rb2U2Cr3(H6O11)2 by Materials Project

Abstract

Rb2U2Cr3H10O21H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Rb2U2Cr3H10O21 framework. In the Rb2U2Cr3H10O21 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.60 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There aremore » a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U6+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cr6+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cr6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Cr6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cr6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Cr6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211852
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; Rb2U2Cr3(H6O11)2; Cr-H-O-Rb-U
OSTI Identifier:
1708586
DOI:
https://doi.org/10.17188/1708586

Citation Formats

The Materials Project. Materials Data on Rb2U2Cr3(H6O11)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708586.
The Materials Project. Materials Data on Rb2U2Cr3(H6O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708586
The Materials Project. 2019. "Materials Data on Rb2U2Cr3(H6O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708586. https://www.osti.gov/servlets/purl/1708586. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708586,
title = {Materials Data on Rb2U2Cr3(H6O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2U2Cr3H10O21H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Rb2U2Cr3H10O21 framework. In the Rb2U2Cr3H10O21 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.60 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U6+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cr6+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cr6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Cr6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cr6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Cr6+ atom.},
doi = {10.17188/1708586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}