Crystal structure of Na4Co7−xAl0.67x(As1−yPyO4)6 (x = 1.60; y = 0.116)

Acta Crystallographica Section E: Crystallographic Communications

Issaoui, C.¹  Chebbi, H.¹  Guesmi, A.² 

[1] Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis, Tunisia;Université de Tunis, Institut Préparatoire aux Etudes d'Ingénieurs de Tunis, Rue Jawaher Lel Nehru, 1089 Montfleury, Tunis, Tunisia

关键词: CRYSTAL STRUCTURE;    NA4CO5.40AL1.07(AS0.883P0.116O4)6;    BOND-VALENCE SUM;    CHARGE DISTRIBUTION;   

DOI  :  10.1107/S205698901600400X

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The title compound, tetra­sodium hepta­(cobalt/aluminium) hexa­(arsenate/phosphate), Na4Co5.40Al1.07(As0.883P0.116O4)6, was prepared by a solid-state reaction. It is a new member of the family of isostructural compounds with the general formula A4M7(XO4)6 (A: Na, K; M: Ni, Co; X: P, As) that is most similar to Na4Co5.63Al0.91(AsO4)6. The Co2+ ions in the title compound 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. With regard to the P and As atoms, one site (site symmetry m) is simultaneously occupied by As and P, whereas in the second site there is only arsenic. The alkali cations are, as in the isostructural compounds, distributed over half-occupied crystallographic sites, with a positional disorder of one of them. The proposed structural model is based both on a careful investigation of the crystal data, as well as validation by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) calculations. The correlation between the X-ray refinement and the validation results is discussed.

【 授权许可】

CC BY