Materials Data on UNb2O7 by Materials Project
Abstract
UNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are one shorter (2.24 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29393
- 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; UNb2O7; Nb-O-U
- OSTI Identifier:
- 1203768
- DOI:
- https://doi.org/10.17188/1203768
Citation Formats
The Materials Project. Materials Data on UNb2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203768.
The Materials Project. Materials Data on UNb2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1203768
The Materials Project. 2020.
"Materials Data on UNb2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1203768. https://www.osti.gov/servlets/purl/1203768. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203768,
title = {Materials Data on UNb2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {UNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are one shorter (2.24 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1203768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}