Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
Volume 65, Issue -, Pages 11-21Publisher
WILEY-BLACKWELL PUBLISHING, INC
DOI: 10.1107/S010876810803423X
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- D.G.I. (Spain) [MAT2004-05867-C03-02]
- Fundacion Domingo Martinez (Valladolid, Spain)
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The bixbyite structure (Mn(2)O(3)) (Ia (3) over bar) is often described as a distorted face-centered cubic (f.c.c.) array of Mn atoms, with O atoms occupying 3/4 of the tetrahedral holes. The empty M(4) tetrahedra are centred at 16c. In anti-bixbyite structures (Mg(3)N(2)), cation vacancies are centred in empty N(4) tetrahedra. If 16 hypothetical atoms were located at this site they would form the structure of gamma-Si. This means that anti-bixbyite structures are ideally prepared to accommodate Si(Ge) atoms at these holes. Several compounds (Li(3)AlN(2) and Li(3)ScN(2)) fully satisfy this expectation. They are really anti-bixbyites 'stuffed' with Al(Sc). The presence of these atoms in 16c is illuminated in the light of the extended Zintl-Klemm concept (EZKC) [ Vegas & Garcia-Baonza (2007). Acta Cryst. B63, 339-345], from which a compound would be the result of 'multiple resonance' pseudo-structures, emerging from electron transfers between any species pair (like or unlike atoms, cations or anions). The coordination-defect (CD) concept [ Bevan & Martin (2008). J. Solid State Chem. 181, 2250-2259] is also consistent with the EZKC description of the pseudo-structures. A more profound insight into crystal structures is gained if one is not restricted to the contemplation of classical anions and cations in their conventional oxidation states.
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