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K2Ta4O11 (“kalitantite”): a wide band gap semiconductor synthesized in molybdate flux medium

AuthorsBabaryk, Artem A.; Odynets, Ievgen V.; Khainakov, Sergei ; Slobodyanik, Nikolay S.; García-Granda, Santiago
Issue DateJul-2013
PublisherRoyal Society of Chemistry
CitationCrystEngComm 15(27): 5539-5544 (2013)
AbstractThe successful application of molybdate flux for the crystal growth of complex tantalum oxide, verbi causa kalitantite, was shown at a submillimetre scale. The structure was determined via X-ray single crystal refinements (space group Rc, a = 627.32(2) pm, c = 3685.75(13) pm, V = 1256.11(7) pm3 × 10−6, Z = 6) to be an α-U3O8-type layered compound presenting the general formula Mx(Nb,Ta)3n+1O8n+3 (where n = 1 in the case of M being Na, Ca or Ag and n = 2 when M is La–Eu, Y or Bi), thus corroborating earlier studies. Experimental evaluations and complementary ab initio calculations revealed the semiconductor nature of K2Ta4O11. The former were used to explain the vibrational spectrum in the mid-infrared range of wavenumbers.
Publisher version (URL)http://dx.doi.org/10.1039/C3CE27067J
Appears in Collections:(CINN) Artículos
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