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).
|Original language||English (US)|
|Number of pages||7|
|State||Published - Jul 6 2015|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
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CSD 1790006: Experimental Crystal Structure Determination
Rickert, K. (Creator), Pozzi, E. A. (Creator), Khanal, R. (Creator), Onoue, M. (Creator), Trimarchi, G. (Creator), Medvedeva, J. E. (Creator), Hersam, M. (Creator), Van Duyne, R. P. (Creator) & Poeppelmeier, K. (Creator), FIZ Karlsruhe – Leibniz Institute for Information Infrastructure, 2015
DOI: 10.25505/fiz.icsd.cc1y2n4t, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc1y2n4t&sid=DataCite