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Title: Materials Data on Ba8Y4(Cu4O9)3 by Materials Project

Abstract

Ba8Y4(Cu4O9)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. In the third Y3+more » site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228425
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; Ba8Y4(Cu4O9)3; Ba-Cu-O-Y
OSTI Identifier:
1734113
DOI:
https://doi.org/10.17188/1734113

Citation Formats

The Materials Project. Materials Data on Ba8Y4(Cu4O9)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734113.
The Materials Project. Materials Data on Ba8Y4(Cu4O9)3 by Materials Project. United States. doi:https://doi.org/10.17188/1734113
The Materials Project. 2020. "Materials Data on Ba8Y4(Cu4O9)3 by Materials Project". United States. doi:https://doi.org/10.17188/1734113. https://www.osti.gov/servlets/purl/1734113. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1734113,
title = {Materials Data on Ba8Y4(Cu4O9)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Y4(Cu4O9)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.},
doi = {10.17188/1734113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}