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Title: Materials Data on U2O5 by Materials Project

Abstract

U2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 6–68°. There are a spread of U–O bond distances ranging from 2.06–2.31 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of U–O bond distances ranging from 2.08–2.33 Å. In the third U5+ site, U5+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of U–O bond distances ranging from 2.08–2.39 Å. In the fourth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra thatmore » share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of U–O bond distances ranging from 2.08–2.47 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two U5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms.« less

Publication Date:
Other Number(s):
mp-647814
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; U2O5; O-U
OSTI Identifier:
1280776
DOI:
https://doi.org/10.17188/1280776

Citation Formats

The Materials Project. Materials Data on U2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280776.
The Materials Project. Materials Data on U2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1280776
The Materials Project. 2020. "Materials Data on U2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1280776. https://www.osti.gov/servlets/purl/1280776. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280776,
title = {Materials Data on U2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {U2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 6–68°. There are a spread of U–O bond distances ranging from 2.06–2.31 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of U–O bond distances ranging from 2.08–2.33 Å. In the third U5+ site, U5+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of U–O bond distances ranging from 2.08–2.39 Å. In the fourth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of U–O bond distances ranging from 2.08–2.47 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two U5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms.},
doi = {10.17188/1280776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}