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Title: Materials Data on Sr5U3O14 by Materials Project

Abstract

Sr5U3O14 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.97 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, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedramore » that share corners with four equivalent UO6 octahedra, corners with four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 1.96–2.15 Å. 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 four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share a cornercorner with one OSr3U tetrahedra and corners with three equivalent OSr2U2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted OSr2U2 trigonal pyramids that share corners with three equivalent OSr3U tetrahedra and a cornercorner with one OSr2U2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29743
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; Sr5U3O14; O-Sr-U
OSTI Identifier:
1204211
DOI:
https://doi.org/10.17188/1204211

Citation Formats

The Materials Project. Materials Data on Sr5U3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204211.
The Materials Project. Materials Data on Sr5U3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1204211
The Materials Project. 2020. "Materials Data on Sr5U3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1204211. https://www.osti.gov/servlets/purl/1204211. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204211,
title = {Materials Data on Sr5U3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5U3O14 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.97 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, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sr–O bond distances ranging from 2.46–2.66 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 four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 1.96–2.15 Å. 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 four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share a cornercorner with one OSr3U tetrahedra and corners with three equivalent OSr2U2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted OSr2U2 trigonal pyramids that share corners with three equivalent OSr3U tetrahedra and a cornercorner with one OSr2U2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.},
doi = {10.17188/1204211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}