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Title: Materials Data on BaSr4U3O14 by Materials Project

Abstract

BaSr4U3O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra and edges with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sr–O bond distances ranging from 2.47–2.68 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (1.96 Å) and four longer (2.16 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to sixmore » O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of U–O bond distances ranging from 2.05–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom.« less

Publication Date:
Other Number(s):
mp-559427
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; BaSr4U3O14; Ba-O-Sr-U
OSTI Identifier:
1270857
DOI:
https://doi.org/10.17188/1270857

Citation Formats

The Materials Project. Materials Data on BaSr4U3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270857.
The Materials Project. Materials Data on BaSr4U3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1270857
The Materials Project. 2020. "Materials Data on BaSr4U3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1270857. https://www.osti.gov/servlets/purl/1270857. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270857,
title = {Materials Data on BaSr4U3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr4U3O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra and edges with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sr–O bond distances ranging from 2.47–2.68 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (1.96 Å) and four longer (2.16 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of U–O bond distances ranging from 2.05–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom.},
doi = {10.17188/1270857},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}