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Title: Materials Data on MgUB2O7 by Materials Project

Abstract

MgUB2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one U6+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the fourth O2- site,more » O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one U6+, and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557384
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; MgUB2O7; B-Mg-O-U
OSTI Identifier:
1269814
DOI:
10.17188/1269814

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgUB2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269814.
Persson, Kristin, & Project, Materials. Materials Data on MgUB2O7 by Materials Project. United States. doi:10.17188/1269814.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgUB2O7 by Materials Project". United States. doi:10.17188/1269814. https://www.osti.gov/servlets/purl/1269814. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1269814,
title = {Materials Data on MgUB2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgUB2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one U6+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one U6+, and one B3+ atom.},
doi = {10.17188/1269814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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