In:
Zeitschrift für Kristallographie, Walter de Gruyter GmbH, Vol. 226, No. 8 ( 2011-08), p. 627-632
Abstract:
The general building principle of the commensurate subset of mixed valent sodium cuprates Na 1+ x CuO 2 (0 ≤ x ≤ 1) has been revealed. Starting from parent NaCuO 2 , spin doping of the chain of edge sharing CuO 4 plaquettes requires to incorporate further sodium ions for charge compensation. The accessible space needed for this purpose is generated by elongating the NaO 6 octahedra present in NaCuO 2 . In this way, from one octahedron two square pyramidal and two tetrahedral sites result, out of which at best one each tetrahedral and square pyramidal site per original octahedron can be occupied, excluding combinations of electrostatically blocked sites. This general building principle has been employed to predict further structure candidates of this series ( x = 1/4, 1/3, 2/3, 5/7, 3/4, 1). Density functional calculations ( x = 0, 5/7, 3/4, 1) confirm the predicted charge ordering as well as the related structural features. The structure candidates are identified as local minima on the energy landscape.
Type of Medium:
Online Resource
ISSN:
0044-2968
DOI:
10.1524/zkri.2011.1402
Language:
English
Publisher:
Walter de Gruyter GmbH
Publication Date:
2011
SSG:
13
