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

Title: Materials Data on U2Cu(PO10)2 by Materials Project

Abstract

(UPO6)2CuO4(O2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one 1,2,3,4-tetraoxacyclobutane molecule; one CuO4 cluster; and one UPO6 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.77 Å. O is bonded in a single-bond geometry to one Cu atom. In the UPO6 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.25 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.81 Å) and four longer (2.25 Å) U–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the firstmore » O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom.« less

Publication Date:
Other Number(s):
mp-1217227
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; U2Cu(PO10)2; Cu-O-P-U
OSTI Identifier:
1685522
DOI:
https://doi.org/10.17188/1685522

Citation Formats

The Materials Project. Materials Data on U2Cu(PO10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685522.
The Materials Project. Materials Data on U2Cu(PO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685522
The Materials Project. 2020. "Materials Data on U2Cu(PO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685522. https://www.osti.gov/servlets/purl/1685522. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685522,
title = {Materials Data on U2Cu(PO10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(UPO6)2CuO4(O2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one 1,2,3,4-tetraoxacyclobutane molecule; one CuO4 cluster; and one UPO6 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.77 Å. O is bonded in a single-bond geometry to one Cu atom. In the UPO6 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.25 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.81 Å) and four longer (2.25 Å) U–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom.},
doi = {10.17188/1685522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}