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Structure of α-NaCaAlF6 determined ab initio from conventional powder diffraction data

✍ Scribed by A. Le Bail; A. Hemon-Ribaud; G. Courbion

Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
382 KB
Volume
35
Category
Article
ISSN
0992-4361

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✦ Synopsis

NaCaAIF6 is prepared by solid state reaction as poor quality crystals. The structure is determined ab initio from conventional X-ray powder data. The cell is monoclinic, space group P21/c, Z = 8, with a = 8.7423(3) A, b = 5.1927(2) A, c = 20.3514(9) A and 13 = 91.499(2) °. The final Rietveld refinement leads to Rp = 10.6 % and RB = 5.2 %. The structure is built up from isolated A1F6 octahedra, interconnected by CaF 7 polyhedra sandwiched between layers of NaF8 and NaF7 polyhedra extending in the bc plane.

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