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Title: Materials Data on UPCl5O2 by Materials Project

Abstract

UPO2Cl5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.31 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.53–2.79 Å. In the second U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.33 Å) U–O bond lengths. There are one shorter (2.53 Å) and four longer (2.78 Å) U–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl bond lengths are 1.99 Å.more » In the second P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl 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 one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two U4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1195022
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; UPCl5O2; Cl-O-P-U
OSTI Identifier:
1707571
DOI:
https://doi.org/10.17188/1707571

Citation Formats

The Materials Project. Materials Data on UPCl5O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707571.
The Materials Project. Materials Data on UPCl5O2 by Materials Project. United States. doi:https://doi.org/10.17188/1707571
The Materials Project. 2020. "Materials Data on UPCl5O2 by Materials Project". United States. doi:https://doi.org/10.17188/1707571. https://www.osti.gov/servlets/purl/1707571. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707571,
title = {Materials Data on UPCl5O2 by Materials Project},
author = {The Materials Project},
abstractNote = {UPO2Cl5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.31 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.53–2.79 Å. In the second U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.33 Å) U–O bond lengths. There are one shorter (2.53 Å) and four longer (2.78 Å) U–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl bond lengths are 1.99 Å. In the second P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl 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 one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two U4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1707571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}