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Title: Materials Data on UTa2O7 by Materials Project

Abstract

UTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U4+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of U–O bond distances ranging from 2.08–2.66 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent UO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Ta5+ atoms.more » In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent U4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675679
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; UTa2O7; O-Ta-U
OSTI Identifier:
1282797
DOI:
https://doi.org/10.17188/1282797

Citation Formats

The Materials Project. Materials Data on UTa2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282797.
The Materials Project. Materials Data on UTa2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1282797
The Materials Project. 2020. "Materials Data on UTa2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1282797. https://www.osti.gov/servlets/purl/1282797. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282797,
title = {Materials Data on UTa2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {UTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U4+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of U–O bond distances ranging from 2.08–2.66 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent UO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent U4+ atoms.},
doi = {10.17188/1282797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}