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Title: Materials Data on Y2Cu2O5 by Materials Project

Abstract

Y2Cu2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.57 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (2.06 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and three Cu2+ atoms to form OY2Cu3 trigonal bipyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu3 trigonal bipyramids, and edges with six OY3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, a cornercorner with one OY2Cu3 trigonal bipyramid, edges with three OY3Cu tetrahedra, and edges with two equivalent OY2Cu3 trigonal bipyramids. In the third O2- site, O2- ismore » bonded to three equivalent Y3+ and one Cu2+ atom to form distorted OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, corners with two equivalent OY2Cu3 trigonal bipyramids, edges with three OY3Cu tetrahedra, and an edgeedge with one OY2Cu3 trigonal bipyramid.« less

Publication Date:
Other Number(s):
mp-510475
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; Y2Cu2O5; Cu-O-Y
OSTI Identifier:
1262967
DOI:
https://doi.org/10.17188/1262967

Citation Formats

The Materials Project. Materials Data on Y2Cu2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262967.
The Materials Project. Materials Data on Y2Cu2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1262967
The Materials Project. 2020. "Materials Data on Y2Cu2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1262967. https://www.osti.gov/servlets/purl/1262967. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1262967,
title = {Materials Data on Y2Cu2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Cu2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.57 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (2.06 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and three Cu2+ atoms to form OY2Cu3 trigonal bipyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu3 trigonal bipyramids, and edges with six OY3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, a cornercorner with one OY2Cu3 trigonal bipyramid, edges with three OY3Cu tetrahedra, and edges with two equivalent OY2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Cu2+ atom to form distorted OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, corners with two equivalent OY2Cu3 trigonal bipyramids, edges with three OY3Cu tetrahedra, and an edgeedge with one OY2Cu3 trigonal bipyramid.},
doi = {10.17188/1262967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}