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Title: Materials Data on Y6Cu11O24 by Materials Project

Abstract

Y6Cu11O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.45 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.47 Å. There are seven inequivalent Cu+2.73+ sites. In the first Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.89 Å. In the second Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.93 Å. In the third Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the fourthmore » Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. In the fifth Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.90 Å. In the sixth Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the seventh Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.73+ atom. In the third O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.73+ atom. In the sixth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the seventh O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the eighth O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-867628
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; Y6Cu11O24; Cu-O-Y
OSTI Identifier:
1312099
DOI:
10.17188/1312099

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Y6Cu11O24 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1312099.
Persson, Kristin, & Project, Materials. Materials Data on Y6Cu11O24 by Materials Project. United States. doi:10.17188/1312099.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Y6Cu11O24 by Materials Project". United States. doi:10.17188/1312099. https://www.osti.gov/servlets/purl/1312099. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1312099,
title = {Materials Data on Y6Cu11O24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Y6Cu11O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.45 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.47 Å. There are seven inequivalent Cu+2.73+ sites. In the first Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.89 Å. In the second Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.93 Å. In the third Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the fourth Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. In the fifth Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.90 Å. In the sixth Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the seventh Cu+2.73+ site, Cu+2.73+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.73+ atom. In the third O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.73+ atom. In the sixth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the seventh O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the eighth O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Y3+ and two Cu+2.73+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra.},
doi = {10.17188/1312099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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