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

被引：8
|
作者：
Le Bail, A [1 ]
Hemon-Ribaud, A [1 ]
Courbion, G [1 ]
机构：
[1] Univ Maine, Fac Sci, Lab Fluorures, CNRS,ESA 6010, F-72085 Le Mans 9, France
来源：
EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY | 1998年 / 35卷 / 03期
关键词：
D O I：
10.1016/S0992-4361(98)80007-6
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
alpha-NaCaAlF6 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 P2(1)/c, Z = 8, with a = 8.7423(3) Angstrom, b = 5.1927(2) Angstrom, c = 20.3514(9) Angstrom, and beta = 91.499(2)degrees The final Rietveld refinement leads to Rp = 10.6 % and R-B = 5.2 %. The structure is built up from isolated AlF6 octahedra, interconnected by CaF7 polyhedra sandwiched between layers of NaF8 and NaF7 polyhedra extending in the be plane.
引用
收藏
页码：265 / 272
页数：8
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