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Title: Materials Data on UTiNb2O10 by Materials Project

Abstract

UTiNb2O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO5 trigonal bipyramids. There is four shorter (1.93 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent TiO6 octahedra and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.81–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+more » atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556509
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; UTiNb2O10; Nb-O-Ti-U
OSTI Identifier:
1269385
DOI:
https://doi.org/10.17188/1269385

Citation Formats

The Materials Project. Materials Data on UTiNb2O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269385.
The Materials Project. Materials Data on UTiNb2O10 by Materials Project. United States. doi:https://doi.org/10.17188/1269385
The Materials Project. 2020. "Materials Data on UTiNb2O10 by Materials Project". United States. doi:https://doi.org/10.17188/1269385. https://www.osti.gov/servlets/purl/1269385. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269385,
title = {Materials Data on UTiNb2O10 by Materials Project},
author = {The Materials Project},
abstractNote = {UTiNb2O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO5 trigonal bipyramids. There is four shorter (1.93 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent TiO6 octahedra and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.81–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom.},
doi = {10.17188/1269385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}