Materials Data on BaYb2CuO5 by Materials Project
Abstract
Yb2BaCuO5 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 2.65–3.18 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.34–2.47 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.36 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent YbO7 pentagonal bipyramids and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Yb3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Yb2Cu octahedra. Themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6323
- 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; BaYb2CuO5; Ba-Cu-O-Yb
- OSTI Identifier:
- 1279303
- DOI:
- https://doi.org/10.17188/1279303
Citation Formats
The Materials Project. Materials Data on BaYb2CuO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279303.
The Materials Project. Materials Data on BaYb2CuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1279303
The Materials Project. 2020.
"Materials Data on BaYb2CuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1279303. https://www.osti.gov/servlets/purl/1279303. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1279303,
title = {Materials Data on BaYb2CuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb2BaCuO5 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 2.65–3.18 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.34–2.47 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.36 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent YbO7 pentagonal bipyramids and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Yb3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Yb2Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Cu2+ atom.},
doi = {10.17188/1279303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}