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Title: Materials Data on U(MoO5)12 by Materials Project

Abstract

U(MoO4)12(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexaoxane molecules, six trioxirane molecules, and three U(MoO4)12 clusters. In each U(MoO4)12 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.40 Å) and six longer (2.51 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.32 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to onemore » O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo and one O atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1196742
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; U(MoO5)12; Mo-O-U
OSTI Identifier:
1672282
DOI:
10.17188/1672282

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on U(MoO5)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672282.
Persson, Kristin, & Project, Materials. Materials Data on U(MoO5)12 by Materials Project. United States. doi:10.17188/1672282.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on U(MoO5)12 by Materials Project". United States. doi:10.17188/1672282. https://www.osti.gov/servlets/purl/1672282. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672282,
title = {Materials Data on U(MoO5)12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {U(MoO4)12(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexaoxane molecules, six trioxirane molecules, and three U(MoO4)12 clusters. In each U(MoO4)12 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.40 Å) and six longer (2.51 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.32 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo and one O atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms.},
doi = {10.17188/1672282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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