U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsUNbO6 by Materials Project
Abstract
CsUNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.68 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent NbO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.49 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.79–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two equivalent U6+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a single-bondmore »
- Publication Date:
- Other Number(s):
- mp-541096
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Cs-Nb-O-U; CsUNbO6
- OSTI Identifier:
- 1264949
- DOI:
- https://doi.org/10.17188/1264949
Citation Formats
Materials Data on CsUNbO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264949.
Materials Data on CsUNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1264949
2020.
"Materials Data on CsUNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1264949. https://www.osti.gov/servlets/purl/1264949. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1264949,
title = {Materials Data on CsUNbO6 by Materials Project},
abstractNote = {CsUNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.68 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent NbO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.49 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.79–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two equivalent U6+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one U6+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Nb5+ atom.},
doi = {10.17188/1264949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}