U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y4(Cu2O5)3 by Materials Project
Abstract
Y4(Cu2O5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.58 Å. In the second Y3+ site, Y3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.35 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.64 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.73 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.99 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.98 Å. In the third Cu3+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12191
- 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; Y4(Cu2O5)3; Cu-O-Y
- OSTI Identifier:
- 1318479
- DOI:
- https://doi.org/10.17188/1318479
Citation Formats
The Materials Project. Materials Data on Y4(Cu2O5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318479.
The Materials Project. Materials Data on Y4(Cu2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1318479
The Materials Project. 2020.
"Materials Data on Y4(Cu2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1318479. https://www.osti.gov/servlets/purl/1318479. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1318479,
title = {Materials Data on Y4(Cu2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4(Cu2O5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.58 Å. In the second Y3+ site, Y3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.35 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.64 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.73 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.99 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.98 Å. In the third Cu3+ site, Cu3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.98 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.87 Å. In the fifth Cu3+ site, Cu3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.86 Å. In the sixth Cu3+ site, Cu3+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.77 Å) and one longer (1.90 Å) Cu–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom.},
doi = {10.17188/1318479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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