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Title: Materials Data on Y4(Cu2O5)3 by Materials Project

Abstract

Y4(Cu2O5)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Y–O bond distances ranging from 2.17–2.51 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Y–O bond distances ranging from 2.20–2.48 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinatemore » geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.51 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.14–2.43 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.42 Å. In the eighth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.53 Å. There are twelve inequivalent Cu3+ sites. In the first 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 1.82–1.84 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 1.82–1.87 Å. In the third 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 1.83–1.91 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.84 Å) Cu–O bond length. In the fifth 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 1.82–1.89 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.89 Å) Cu–O bond length. In the seventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eighth 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 1.83–1.91 Å. In the ninth 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 1.82–1.88 Å. In the tenth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eleventh 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 1.84–1.89 Å. In the twelfth 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 1.82–1.88 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. 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 planar geometry to two Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-15116
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:
1319388
DOI:
https://doi.org/10.17188/1319388

Citation Formats

The Materials Project. Materials Data on Y4(Cu2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319388.
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The Materials Project. Materials Data on Y4(Cu2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1319388
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The Materials Project. 2020. "Materials Data on Y4(Cu2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1319388. https://www.osti.gov/servlets/purl/1319388. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1319388,
title = {Materials Data on Y4(Cu2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4(Cu2O5)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Y–O bond distances ranging from 2.17–2.51 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Y–O bond distances ranging from 2.20–2.48 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.51 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.14–2.43 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.42 Å. In the eighth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.53 Å. There are twelve inequivalent Cu3+ sites. In the first 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 1.82–1.84 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 1.82–1.87 Å. In the third 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 1.83–1.91 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.84 Å) Cu–O bond length. In the fifth 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 1.82–1.89 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.89 Å) Cu–O bond length. In the seventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eighth 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 1.83–1.91 Å. In the ninth 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 1.82–1.88 Å. In the tenth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eleventh 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 1.84–1.89 Å. In the twelfth 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 1.82–1.88 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. 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 planar geometry to two Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom.},
doi = {10.17188/1319388},
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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DOI: https://doi.org/10.17188/1319388
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