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Title: Materials Data on MgUSe2O15 by Materials Project

Abstract

MgUSe2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.73 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.44 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to one Mg and one O atom. The O–Omore » bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one Se atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Se atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Se atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203985
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; MgUSe2O15; Mg-O-Se-U
OSTI Identifier:
1711204
DOI:
https://doi.org/10.17188/1711204

Citation Formats

The Materials Project. Materials Data on MgUSe2O15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711204.
The Materials Project. Materials Data on MgUSe2O15 by Materials Project. United States. doi:https://doi.org/10.17188/1711204
The Materials Project. 2019. "Materials Data on MgUSe2O15 by Materials Project". United States. doi:https://doi.org/10.17188/1711204. https://www.osti.gov/servlets/purl/1711204. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711204,
title = {Materials Data on MgUSe2O15 by Materials Project},
author = {The Materials Project},
abstractNote = {MgUSe2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.73 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.44 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one Se atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Se atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Se atom.},
doi = {10.17188/1711204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}