U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2LaTlCu2O7 by Materials Project
Abstract
Ba2LaCu2TlO7 crystallizes in the orthorhombic Pmm2 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 2.66–2.99 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.54 Å) La–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.50 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles rangemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228434
- 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; Ba2LaTlCu2O7; Ba-Cu-La-O-Tl
- OSTI Identifier:
- 1738497
- DOI:
- https://doi.org/10.17188/1738497
Citation Formats
The Materials Project. Materials Data on Ba2LaTlCu2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738497.
The Materials Project. Materials Data on Ba2LaTlCu2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1738497
The Materials Project. 2020.
"Materials Data on Ba2LaTlCu2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1738497. https://www.osti.gov/servlets/purl/1738497. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738497,
title = {Materials Data on Ba2LaTlCu2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2LaCu2TlO7 crystallizes in the orthorhombic Pmm2 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 2.66–2.99 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.54 Å) La–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.50 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 17–20°. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.},
doi = {10.17188/1738497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}