
%0 Journal Article
%A Schmid, S 
%A Withers, RL 
%T A Composite Modulated Structure Versus Superstructure Approach to the Refinement of >Zr<sub>108</sub>N<sub>98</sub>F<sub>138</sub>
%J Australian Journal of Chemistry
%D 1996/07/01
%V 49
%N 7
%P 827-833
%K 
%R https://doi.org/10.1071/CH9960827
%U https://www.publish.csiro.au/paper/CH9960827 
%X Zr108N98F138 is an x = 2.185 member of a wide range non- stoichiometric solid solution Zr (N,O,F)x, 2.12 &#8804; x &#8804; 2.25, in the zirconium nitride oxide fluoride system. The structure is rerefined as a composite modulated structure composed of two mutually incommensurable Q and H substructures with overall superspace group symmetry Acmm (0,0,1.185..)0s0. The Q substructure has lattice parameters a = 5.186, b = 5.368 and cQ = 5.374 &#506;, and substructure superspace group symmetry Acmm (0,0,1.185..)0s0. The H substructure has lattice parameters a = 5.186, bH = 1/2b = 2.684 and CH = 4.534 &#506;, and substructure superspace group symmetry Pmcm (0,&#177;,0.844...)s00. While employing almost an order of magnitude fewer positional parameters than the previous study, refinement on 956 unique reflections converged to R = 0.057 instead of R = 0.113. 
