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Title: Materials Data on U2CuP2(H4O5)4 by Materials Project

Abstract

UPO6UCuP(H8O7)2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one UCuP(H8O7)2 sheet oriented in the (0, 0, 1) direction and one UPO6 sheet oriented in the (0, 0, 1) direction. In the UCuP(H8O7)2 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.99 Å) and one longer (2.36 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–Omore » bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699483
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; U2CuP2(H4O5)4; Cu-H-O-P-U
OSTI Identifier:
1285518
DOI:
https://doi.org/10.17188/1285518

Citation Formats

The Materials Project. Materials Data on U2CuP2(H4O5)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285518.
The Materials Project. Materials Data on U2CuP2(H4O5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285518
The Materials Project. 2020. "Materials Data on U2CuP2(H4O5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285518. https://www.osti.gov/servlets/purl/1285518. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285518,
title = {Materials Data on U2CuP2(H4O5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {UPO6UCuP(H8O7)2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one UCuP(H8O7)2 sheet oriented in the (0, 0, 1) direction and one UPO6 sheet oriented in the (0, 0, 1) direction. In the UCuP(H8O7)2 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.99 Å) and one longer (2.36 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.},
doi = {10.17188/1285518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}