skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba2YTlCu2O7 by Materials Project

Abstract

TlYBa2Cu2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.69 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.74 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry tomore » two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-654374
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; Ba2YTlCu2O7; Ba-Cu-O-Tl-Y
OSTI Identifier:
1272635
DOI:
10.17188/1272635

Citation Formats

The Materials Project. Materials Data on Ba2YTlCu2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272635.
The Materials Project. Materials Data on Ba2YTlCu2O7 by Materials Project. United States. doi:10.17188/1272635.
The Materials Project. 2020. "Materials Data on Ba2YTlCu2O7 by Materials Project". United States. doi:10.17188/1272635. https://www.osti.gov/servlets/purl/1272635. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1272635,
title = {Materials Data on Ba2YTlCu2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {TlYBa2Cu2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.69 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.74 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1272635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: