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Title: Materials Data on U2Cu(SiO9)2 by Materials Project

Abstract

U2Cu(SiO8)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SiO8)2 framework. In the U2Cu(SiO8)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 SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.79–2.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Umore » atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a single-bond geometry to one Cu atom.« less

Publication Date:
Other Number(s):
mp-1191344
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(SiO9)2; Cu-O-Si-U
OSTI Identifier:
1757677
DOI:
https://doi.org/10.17188/1757677

Citation Formats

The Materials Project. Materials Data on U2Cu(SiO9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757677.
The Materials Project. Materials Data on U2Cu(SiO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1757677
The Materials Project. 2020. "Materials Data on U2Cu(SiO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1757677. https://www.osti.gov/servlets/purl/1757677. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757677,
title = {Materials Data on U2Cu(SiO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {U2Cu(SiO8)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SiO8)2 framework. In the U2Cu(SiO8)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 SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.79–2.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one U and one Cu 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 1-coordinate geometry to two equivalent U and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a single-bond geometry to one Cu atom.},
doi = {10.17188/1757677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}