U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2CaTl2(CuO3)4 by Materials Project
Abstract
Ca(CuO2)2(BaCuTlO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction and two Ca(CuO2)2 sheets oriented in the (0, 0, 1) direction. In each BaCuTlO4 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.09 Å) and four longer (2.25 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra. In each Ca(CuO2)2 sheet, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bondmore »
- Publication Date:
- Other Number(s):
- mvc-11852
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ca-Cu-O-Tl; Ba2CaTl2(CuO3)4; crystal structure
- OSTI Identifier:
- 1318342
- DOI:
- https://doi.org/10.17188/1318342
Citation Formats
Materials Data on Ba2CaTl2(CuO3)4 by Materials Project. United States: N. p., 2013.
Web. doi:10.17188/1318342.
Materials Data on Ba2CaTl2(CuO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318342
2013.
"Materials Data on Ba2CaTl2(CuO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318342. https://www.osti.gov/servlets/purl/1318342. Pub date:Sun Nov 17 23:00:00 EST 2013
@article{osti_1318342,
title = {Materials Data on Ba2CaTl2(CuO3)4 by Materials Project},
abstractNote = {Ca(CuO2)2(BaCuTlO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction and two Ca(CuO2)2 sheets oriented in the (0, 0, 1) direction. In each BaCuTlO4 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.09 Å) and four longer (2.25 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra. In each Ca(CuO2)2 sheet, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids.},
doi = {10.17188/1318342},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Nov 17 23:00:00 EST 2013},
month = {Sun Nov 17 23:00:00 EST 2013}
}