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Title: Materials Data on UPCl7O by Materials Project

Abstract

UPOCl7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UPOCl7 ribbons oriented in the (0, 1, 0) direction. U4+ is bonded to one O2- and six Cl1- atoms to form UCl6O pentagonal bipyramids that share a cornercorner with one PCl3O tetrahedra and edges with two equivalent UCl6O pentagonal bipyramids. The U–O bond length is 2.40 Å. There are a spread of U–Cl bond distances ranging from 2.54–2.80 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one UCl6O pentagonal bipyramid. The P–O bond length is 1.49 Å. There is two shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in amore » single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195025
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; UPCl7O; Cl-O-P-U
OSTI Identifier:
1758666
DOI:
https://doi.org/10.17188/1758666

Citation Formats

The Materials Project. Materials Data on UPCl7O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758666.
The Materials Project. Materials Data on UPCl7O by Materials Project. United States. doi:https://doi.org/10.17188/1758666
The Materials Project. 2020. "Materials Data on UPCl7O by Materials Project". United States. doi:https://doi.org/10.17188/1758666. https://www.osti.gov/servlets/purl/1758666. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758666,
title = {Materials Data on UPCl7O by Materials Project},
author = {The Materials Project},
abstractNote = {UPOCl7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UPOCl7 ribbons oriented in the (0, 1, 0) direction. U4+ is bonded to one O2- and six Cl1- atoms to form UCl6O pentagonal bipyramids that share a cornercorner with one PCl3O tetrahedra and edges with two equivalent UCl6O pentagonal bipyramids. The U–O bond length is 2.40 Å. There are a spread of U–Cl bond distances ranging from 2.54–2.80 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one UCl6O pentagonal bipyramid. The P–O bond length is 1.49 Å. There is two shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom.},
doi = {10.17188/1758666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}