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Title: Materials Data on UNbO5 by Materials Project

Abstract

UNbO5 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. U5+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of U–O bond distances ranging from 2.07–2.44 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Nb–O bond distances ranging from 1.79–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U5+ and two equivalent Nb5+ 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 two equivalent U5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in amore » distorted linear geometry to two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1216781
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; UNbO5; Nb-O-U
OSTI Identifier:
1699338
DOI:
https://doi.org/10.17188/1699338

Citation Formats

The Materials Project. Materials Data on UNbO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699338.
The Materials Project. Materials Data on UNbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1699338
The Materials Project. 2019. "Materials Data on UNbO5 by Materials Project". United States. doi:https://doi.org/10.17188/1699338. https://www.osti.gov/servlets/purl/1699338. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1699338,
title = {Materials Data on UNbO5 by Materials Project},
author = {The Materials Project},
abstractNote = {UNbO5 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. U5+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of U–O bond distances ranging from 2.07–2.44 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Nb–O bond distances ranging from 1.79–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U5+ and two equivalent Nb5+ 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 two equivalent U5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1699338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}