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Rietveld refinement of Ba(5)(AsO(4))(3)Cl from high-resolution synchrotron data.

Anthony M T Bell, C Michael B Henderson, Richard F Wendlandt

Acta Crystallographica. Section E, Structure Reports Online

|January 5, 2011

Summary

A new apatite-type compound, penta-barium tris-[arsenate(V)] chloride (Ba(5)(AsO(4))(3)Cl), was synthesized. This barium arsenate chloride crystallizes in the known halogenoapatite structure, confirmed by synchrotron X-ray diffraction.

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Area of Science:

Materials Science
Inorganic Chemistry
Crystallography

Background:

Apatite-type structures are common in various minerals and synthetic materials.
Halogenoapatites with the general formula A(5)(YO(4))(3)X are known, where A is a divalent cation, Y is a pentavalent cation, and X is a halogen.

Purpose of the Study:

To synthesize and characterize a novel apatite-type compound, penta-barium tris-[arsenate(V)] chloride (Ba(5)(AsO(4))(3)Cl).
To determine the crystal structure of the synthesized compound using advanced diffraction techniques.

Main Methods:

High-temperature ion exchange synthesis using mimetite (Pb(5)(AsO(4))(3)Cl) and barium carbonate.
High-resolution synchrotron X-ray powder diffraction (XRPD).
Rietveld refinement for crystal structure analysis.

Main Results:

Successful synthesis of Ba(5)(AsO(4))(3)Cl via ion exchange.
Rietveld refinement confirmed the apatite-type structure, space group P6(3)/m.
The structure features isolated arsenate tetrahedra and barium cations within channels occupied by chloride anions.

Conclusions:

The synthesized Ba(5)(AsO(4))(3)Cl is a new member of the halogenoapatite family.
The compound adopts the characteristic apatite structure, consistent with related materials.
This study contributes to understanding the structural diversity of apatite-type compounds.