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Title: Materials Data on Ba2Tl2CuO6 by Materials Project

Abstract

Tl2Ba2CuO6 crystallizes in the monoclinic C2/m 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 2.75–3.12 Å. Cu2+ is bonded in a square co-planar geometry to six O2- atoms. There are four shorter (1.95 Å) and two longer (2.79 Å) Cu–O bond lengths. Tl3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms.

Publication Date:
Other Number(s):
mp-1228363
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; Ba2Tl2CuO6; Ba-Cu-O-Tl
OSTI Identifier:
1729271
DOI:
https://doi.org/10.17188/1729271

Citation Formats

The Materials Project. Materials Data on Ba2Tl2CuO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729271.
The Materials Project. Materials Data on Ba2Tl2CuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1729271
The Materials Project. 2019. "Materials Data on Ba2Tl2CuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1729271. https://www.osti.gov/servlets/purl/1729271. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1729271,
title = {Materials Data on Ba2Tl2CuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2Ba2CuO6 crystallizes in the monoclinic C2/m 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 2.75–3.12 Å. Cu2+ is bonded in a square co-planar geometry to six O2- atoms. There are four shorter (1.95 Å) and two longer (2.79 Å) Cu–O bond lengths. Tl3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms.},
doi = {10.17188/1729271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}