U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on U2Cu(SO11)2 by Materials Project
Abstract
U2Cu(SO10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SO10)2 framework. In the U2Cu(SO10)2 framework, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 16°. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are ten 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 distorted linear geometry to one U and one Cu atom. In the third O site, O is bonded in a water-like geometry to twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194515
- 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; U2Cu(SO11)2; Cu-O-S-U
- OSTI Identifier:
- 1747185
- DOI:
- https://doi.org/10.17188/1747185
Citation Formats
The Materials Project. Materials Data on U2Cu(SO11)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1747185.
The Materials Project. Materials Data on U2Cu(SO11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1747185
The Materials Project. 2020.
"Materials Data on U2Cu(SO11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1747185. https://www.osti.gov/servlets/purl/1747185. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747185,
title = {Materials Data on U2Cu(SO11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {U2Cu(SO10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SO10)2 framework. In the U2Cu(SO10)2 framework, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 16°. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are ten 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 distorted linear geometry to one U and one Cu atom. In the third O site, O is bonded in a water-like geometry to two equivalent U atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a water-like geometry to two O atoms.},
doi = {10.17188/1747185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}