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Title: Materials Data on BaYTiCuO5 by Materials Project

Abstract

BaYTiCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Ba–O bond lengths are 2.87 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.48 Å) Y–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 square pyramids. There is one shorter (1.80 Å) and four longer (2.02 Å) Ti–O bond length. Cu1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom.

Publication Date:
Other Number(s):
mvc-7203
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; BaYTiCuO5; Ba-Cu-O-Ti-Y
OSTI Identifier:
1322561
DOI:
https://doi.org/10.17188/1322561

Citation Formats

The Materials Project. Materials Data on BaYTiCuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1322561.
The Materials Project. Materials Data on BaYTiCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1322561
The Materials Project. 2020. "Materials Data on BaYTiCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1322561. https://www.osti.gov/servlets/purl/1322561. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1322561,
title = {Materials Data on BaYTiCuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYTiCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Ba–O bond lengths are 2.87 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.48 Å) Y–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 square pyramids. There is one shorter (1.80 Å) and four longer (2.02 Å) Ti–O bond length. Cu1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom.},
doi = {10.17188/1322561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}