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Title: Materials Data on LiUNbO6 by Materials Project

Abstract

LiUNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent NbO6 octahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of U–O bond distances ranging from 1.85–2.43 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–O bond distances ranging from 1.81–2.44 Å. There aremore » six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-17807
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; LiUNbO6; Li-Nb-O-U
OSTI Identifier:
1192704
DOI:
https://doi.org/10.17188/1192704

Citation Formats

The Materials Project. Materials Data on LiUNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192704.
The Materials Project. Materials Data on LiUNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1192704
The Materials Project. 2020. "Materials Data on LiUNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1192704. https://www.osti.gov/servlets/purl/1192704. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192704,
title = {Materials Data on LiUNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiUNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent NbO6 octahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of U–O bond distances ranging from 1.85–2.43 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–O bond distances ranging from 1.81–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1192704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}