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Title: Materials Data on UCu2(PO5)2 by Materials Project

Abstract

UCu2(PO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.83 Å) and four longer (2.28 Å) U–O bond lengths. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558650
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; UCu2(PO5)2; Cu-O-P-U
OSTI Identifier:
1270438
DOI:
10.17188/1270438

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UCu2(PO5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1270438.
Persson, Kristin, & Project, Materials. Materials Data on UCu2(PO5)2 by Materials Project. United States. doi:10.17188/1270438.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on UCu2(PO5)2 by Materials Project". United States. doi:10.17188/1270438. https://www.osti.gov/servlets/purl/1270438. Pub date:Thu Jun 06 00:00:00 EDT 2019
@article{osti_1270438,
title = {Materials Data on UCu2(PO5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UCu2(PO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.83 Å) and four longer (2.28 Å) U–O bond lengths. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom.},
doi = {10.17188/1270438},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}

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