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Title: Materials Data on BaY2CuO5 by Materials Project

Abstract

Y2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.31 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.31–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.40 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface withmore » one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-542733
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; BaY2CuO5; Ba-Cu-O-Y
OSTI Identifier:
1266652
DOI:
10.17188/1266652

Citation Formats

The Materials Project. Materials Data on BaY2CuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266652.
The Materials Project. Materials Data on BaY2CuO5 by Materials Project. United States. doi:10.17188/1266652.
The Materials Project. 2020. "Materials Data on BaY2CuO5 by Materials Project". United States. doi:10.17188/1266652. https://www.osti.gov/servlets/purl/1266652. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1266652,
title = {Materials Data on BaY2CuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.31 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.31–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.40 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu2+ atom.},
doi = {10.17188/1266652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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