skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505225
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UPO5; O-P-U
OSTI Identifier:
1262384
DOI:
10.17188/1262384

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262384.
Persson, Kristin, & Project, Materials. Materials Data on UPO5 by Materials Project. United States. doi:10.17188/1262384.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on UPO5 by Materials Project". United States. doi: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},
author = {Persson, Kristin and Project, Materials},
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}
}

Dataset:

Save / Share: