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Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8
Inorganic Chemistry
  • Karl Rickert
  • Eric A. Pozzi
  • Rabi Khanal
  • Masatoshi Onoue
  • Giancarlo Trimarchi
  • Julia E. Medvedeva, Missouri University of Science and Technology
  • Mark C. Hersam
  • Duyne Richard Van
  • Kenneth R. Poeppelmeier
Mn3Ta2O8, a stable targeted material with an unusual and complex cation topology in the complicated Mn-Ta-O phase space, has been grown as a ≈3-cm-long single crystal via the optical floating-zone technique. Single-crystal absorbance studies determine the band gap as 1.89 eV, which agrees with the value obtained from density functional theory electronic-band-structure calculations. The valence band consists of the hybridized Mn d-O p states, whereas the bottom of the conduction band is formed by the Ta d states. Furthermore, out of the three crystallographically distinct Mn atoms that are four-, seven-, or eight-coordinate, only the former two contribute their states near the top of the valence band and hence govern the electronic transitions across the band gap. (Graph Presented).
Research Center/Lab(s)
Center for High Performance Computing Research
Document Type
Article - Journal
Document Version
File Type
© 2015 American Chemical Society (ACS), All rights reserved.
Publication Date
Citation Information
Karl Rickert, Eric A. Pozzi, Rabi Khanal, Masatoshi Onoue, et al.. "Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8" Inorganic Chemistry Vol. 54 Iss. 13 (2015) p. 6513 - 6519 ISSN: 0020-1669
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