U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Ca2Tl2Cu3O10 by Materials Project
Abstract
Tl2Ba2Ca2Cu3O10 crystallizes in the orthorhombic Imm2 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 2.78–3.09 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.54 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.80 Å. Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.06–2.46 Å. There are six 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 two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228620
- 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; Ba2Ca2Tl2Cu3O10; Ba-Ca-Cu-O-Tl
- OSTI Identifier:
- 1719811
- DOI:
- https://doi.org/10.17188/1719811
Citation Formats
The Materials Project. Materials Data on Ba2Ca2Tl2Cu3O10 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1719811.
The Materials Project. Materials Data on Ba2Ca2Tl2Cu3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1719811
The Materials Project. 2019.
"Materials Data on Ba2Ca2Tl2Cu3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1719811. https://www.osti.gov/servlets/purl/1719811. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1719811,
title = {Materials Data on Ba2Ca2Tl2Cu3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2Ba2Ca2Cu3O10 crystallizes in the orthorhombic Imm2 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 2.78–3.09 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.54 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.80 Å. Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.06–2.46 Å. There are six 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 two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OBa2Ca2Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the third 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 eight OBa2Ca2Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Tl3+ atoms.},
doi = {10.17188/1719811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}