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Title: Materials Data on UNb6O16 by Materials Project

Abstract

UNb6O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent NbO6 pentagonal pyramids, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, an edgeedge with one NbO6 octahedra, and edges with two equivalent NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, corners with four NbO6 pentagonal pyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Nb–O bond distances rangingmore » from 1.92–2.28 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent U4+ and one Nb+4.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-756770
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; UNb6O16; Nb-O-U
OSTI Identifier:
1290623
DOI:
https://doi.org/10.17188/1290623

Citation Formats

The Materials Project. Materials Data on UNb6O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290623.
The Materials Project. Materials Data on UNb6O16 by Materials Project. United States. doi:https://doi.org/10.17188/1290623
The Materials Project. 2020. "Materials Data on UNb6O16 by Materials Project". United States. doi:https://doi.org/10.17188/1290623. https://www.osti.gov/servlets/purl/1290623. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290623,
title = {Materials Data on UNb6O16 by Materials Project},
author = {The Materials Project},
abstractNote = {UNb6O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent NbO6 pentagonal pyramids, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, an edgeedge with one NbO6 octahedra, and edges with two equivalent NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, corners with four NbO6 pentagonal pyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent U4+ and one Nb+4.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms.},
doi = {10.17188/1290623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}