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Title: Materials Data on Y4Cu7O16 by Materials Project

Abstract

Y4Cu7O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.28–2.47 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 2.28–2.50 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 2.25–2.46 Å. In the fourth 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. There are nine inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.89 Å) Cu–O bond length. In the third Cu+2.86+more » site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Cu–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the second O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the eighth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the tenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of corner and edge-sharing OY2Cu2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ 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+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-530641
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; Y4Cu7O16; Cu-O-Y
OSTI Identifier:
1263248
DOI:
https://doi.org/10.17188/1263248

Citation Formats

The Materials Project. Materials Data on Y4Cu7O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263248.
The Materials Project. Materials Data on Y4Cu7O16 by Materials Project. United States. doi:https://doi.org/10.17188/1263248
The Materials Project. 2020. "Materials Data on Y4Cu7O16 by Materials Project". United States. doi:https://doi.org/10.17188/1263248. https://www.osti.gov/servlets/purl/1263248. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1263248,
title = {Materials Data on Y4Cu7O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4Cu7O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.28–2.47 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 2.28–2.50 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 2.25–2.46 Å. In the fourth 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. There are nine inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.89 Å) Cu–O bond length. In the third Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Cu–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the second O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the eighth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the tenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of corner and edge-sharing OY2Cu2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ 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+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra.},
doi = {10.17188/1263248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}