U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on UPO5 by Materials Project
Abstract
UPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.17–2.58 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-505225
- 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; O-P-U; UPO5; crystal structure
- OSTI Identifier:
- 1262384
- DOI:
- https://doi.org/10.17188/1262384
Citation Formats
Materials Data on UPO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262384.
Materials Data on UPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1262384
2020.
"Materials Data on UPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1262384. https://www.osti.gov/servlets/purl/1262384. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262384,
title = {Materials Data on UPO5 by Materials Project},
abstractNote = {UPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.17–2.58 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two U5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one P5+ atom.},
doi = {10.17188/1262384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}