U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Mg3Tl2(CuO3)4 by Materials Project
Abstract
Ba2Mg3Tl2(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 2.80–3.07 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.49 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.37 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 1.90 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 1.90 Å. Tl3+ is bonded to six O2- atoms to form a mixture of 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 2.07–2.69 Å. There are four inequivalent O2- sites. In the first O2- site,more »
- Publication Date:
- Other Number(s):
- mvc-10565
- 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-Mg-O-Tl; Ba2Mg3Tl2(CuO3)4; crystal structure
- OSTI Identifier:
- 1317919
- DOI:
- https://doi.org/10.17188/1317919
Citation Formats
Materials Data on Ba2Mg3Tl2(CuO3)4 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1317919.
Materials Data on Ba2Mg3Tl2(CuO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1317919
2014.
"Materials Data on Ba2Mg3Tl2(CuO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1317919. https://www.osti.gov/servlets/purl/1317919. Pub date:Thu Feb 20 04:00:00 UTC 2014
@article{osti_1317919,
title = {Materials Data on Ba2Mg3Tl2(CuO3)4 by Materials Project},
abstractNote = {Ba2Mg3Tl2(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 2.80–3.07 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.49 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.37 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 1.90 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 1.90 Å. Tl3+ is bonded to six O2- atoms to form a mixture of 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 2.07–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OMg4Cu2 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 corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.},
doi = {10.17188/1317919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Feb 20 04:00:00 UTC 2014},
month = {Thu Feb 20 04:00:00 UTC 2014}
}