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Title: Materials Data on Ba4Y(CuO3)3 by Materials Project

Abstract

YBa4Cu3O9 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.09 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometrymore » to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.« less

Publication Date:
Other Number(s):
mp-643409
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; Ba4Y(CuO3)3; Ba-Cu-O-Y
OSTI Identifier:
1280309
DOI:
10.17188/1280309

Citation Formats

The Materials Project. Materials Data on Ba4Y(CuO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280309.
The Materials Project. Materials Data on Ba4Y(CuO3)3 by Materials Project. United States. doi:10.17188/1280309.
The Materials Project. 2020. "Materials Data on Ba4Y(CuO3)3 by Materials Project". United States. doi:10.17188/1280309. https://www.osti.gov/servlets/purl/1280309. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1280309,
title = {Materials Data on Ba4Y(CuO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {YBa4Cu3O9 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.09 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1280309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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