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Title: Materials Data on U3(HO5)2 by Materials Project

Abstract

U3(HO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U6+ sites. In the first 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 1.89–2.33 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of U–O bond distances ranging from 1.95–2.47 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are two 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 0.98more » Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.76 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626114
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; U3(HO5)2; H-O-U
OSTI Identifier:
1278563
DOI:
10.17188/1278563

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on U3(HO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278563.
Persson, Kristin, & Project, Materials. Materials Data on U3(HO5)2 by Materials Project. United States. doi:10.17188/1278563.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on U3(HO5)2 by Materials Project". United States. doi:10.17188/1278563. https://www.osti.gov/servlets/purl/1278563. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278563,
title = {Materials Data on U3(HO5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {U3(HO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U6+ sites. In the first 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 1.89–2.33 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of U–O bond distances ranging from 1.95–2.47 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are two 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.76 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1278563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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