The novel arsenate Na4Co7−xAl2/3x(AsO4)6 (x = 1.37): crystal structure, charge‐distribution and bond‐valence‐sum investigations
Identifieur interne : 000592 ( Main/Exploration ); précédent : 000591; suivant : 000593The novel arsenate Na4Co7−xAl2/3x(AsO4)6 (x = 1.37): crystal structure, charge‐distribution and bond‐valence‐sum investigations
Auteurs : Riadh Marzouki ; Abderrahmen Guesmi [Tunisie] ; Ahmed DrissSource :
- Acta Crystallographica Section C [ 0108-2701 ] ; 2010-10-15.
Abstract
The title compound, tetrasodium cobalt aluminium hexaarsenate, Na4Co7−xAl2/3x(AsO4)6 (x = 1.37), is isostructural with K4Ni7(AsO4)6; however, in its crystal structure, some of the Co2+ ions are substituted by Al3+ in a fully occupied octahedral site (site symmetry 2/m) and a partially occupied tetrahedral site (site symmetry 2). A third octahedral site is fully occupied by Co2+ ions only. One of the two independent tetrahedral As atoms and two of its attached O atoms reside on a mirror plane, as do two of the three independent Na+ cations, all of which are present at half‐occupancy. The proposed structural model based on a careful investigation of the crystal data is supported by charge‐distribution (CHARDI) analysis and bond‐valence‐sum (BVS) calculations. The correlation between the X‐ray refinement and the validation results is discussed.
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DOI: 10.1107/S0108270110037376
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A third octahedral site is fully occupied by Co2+ ions only. One of the two independent tetrahedral As atoms and two of its attached O atoms reside on a mirror plane, as do two of the three independent Na+ cations, all of which are present at half‐occupancy. The proposed structural model based on a careful investigation of the crystal data is supported by charge‐distribution (CHARDI) analysis and bond‐valence‐sum (BVS) calculations. 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