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Title: Materials Data on Ba2CaTl2(CuO4)2 by Materials Project

Abstract

Tl2Ba2CaCu2O8 crystallizes in the tetragonal I4/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 2.77–3.10 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.03–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three equivalent OBa2Ca2Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharingmore » octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.« less

Publication Date:
Other Number(s):
mp-6885
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; Ba2CaTl2(CuO4)2; Ba-Ca-Cu-O-Tl
OSTI Identifier:
1284435
DOI:
https://doi.org/10.17188/1284435

Citation Formats

The Materials Project. Materials Data on Ba2CaTl2(CuO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284435.
The Materials Project. Materials Data on Ba2CaTl2(CuO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284435
The Materials Project. 2020. "Materials Data on Ba2CaTl2(CuO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284435. https://www.osti.gov/servlets/purl/1284435. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284435,
title = {Materials Data on Ba2CaTl2(CuO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2Ba2CaCu2O8 crystallizes in the tetragonal I4/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 2.77–3.10 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.03–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three equivalent OBa2Ca2Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.},
doi = {10.17188/1284435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}