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Title: Materials Data on UNb6O16 by Materials Project

Abstract

UNb6O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NbO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.18–2.24 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.19 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.75–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U4+ and one Nb+4.67+ atom. In the third O2- site, O2-more » is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three 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 single-bond geometry to one Nb+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Nb+4.67+ atom.« less

Publication Date:
Other Number(s):
mp-1100969
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; UNb6O16; Nb-O-U
OSTI Identifier:
1663970
DOI:
https://doi.org/10.17188/1663970

Citation Formats

The Materials Project. Materials Data on UNb6O16 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1663970.
The Materials Project. Materials Data on UNb6O16 by Materials Project. United States. doi:https://doi.org/10.17188/1663970
The Materials Project. 2018. "Materials Data on UNb6O16 by Materials Project". United States. doi:https://doi.org/10.17188/1663970. https://www.osti.gov/servlets/purl/1663970. Pub date:Sat Jul 14 00:00:00 EDT 2018
@article{osti_1663970,
title = {Materials Data on UNb6O16 by Materials Project},
author = {The Materials Project},
abstractNote = {UNb6O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NbO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.18–2.24 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.19 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.75–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U4+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three 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 single-bond geometry to one Nb+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Nb+4.67+ atom.},
doi = {10.17188/1663970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}