U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Tl2Zn3(CuO3)4 by Materials Project
Abstract
Ba2Zn3Tl2(CuO3)4 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 2.81–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.40 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.07–2.71 Å. There are four inequivalent O2- sites. In the first O2- site,more »
- Publication Date:
- Other Number(s):
- mvc-10555
- 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-Cu-O-Tl-Zn; Ba2Tl2Zn3(CuO3)4; crystal structure
- OSTI Identifier:
- 1317914
- DOI:
- https://doi.org/10.17188/1317914
Citation Formats
Materials Data on Ba2Tl2Zn3(CuO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317914.
Materials Data on Ba2Tl2Zn3(CuO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1317914
2020.
"Materials Data on Ba2Tl2Zn3(CuO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1317914. https://www.osti.gov/servlets/purl/1317914. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1317914,
title = {Materials Data on Ba2Tl2Zn3(CuO3)4 by Materials Project},
abstractNote = {Ba2Zn3Tl2(CuO3)4 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 2.81–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.40 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.07–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Cu2+, and two equivalent Zn2+ atoms to form distorted OBa2Zn2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Zn2Cu2 octahedra, and faces with four equivalent OBa2Zn2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the second O2- site, O2- is bonded to two equivalent Cu2+ and four Zn2+ atoms to form distorted OZn4Cu2 octahedra that share corners with fourteen OBa2Zn2Cu2 octahedra, edges with four OBa2Zn2Cu2 octahedra, and faces with four equivalent OZn4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.},
doi = {10.17188/1317914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}