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The distribution of vacancies throughout the underlying NiAs structure of pyrrhotite 5C was analysed through the application of vacancy avoidance and the closeness condition in conjunction with order–disorder layering. Two crystallographically equivalent structure solutions (chiral enantiomers) were produced consisting of layers containing one vacancy in every eight iron sites broken by a fully occupied layer every fifth iron layer, and best described by monoclinic statistical models. The statistical 5C structures were verified using synchrotron powder diffraction data as well as published electron-diffraction patterns. An order–disorder structure description is proposed for the intermediate pyrrhotites of which pyrrhotite 5C is an end-member.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768110011845/kd5037sup1.cif
This cif contains the main refinement results for 5Ca2 and 5Ca3.

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768110011845/kd5037LaB6_5Ca2sup2.rtv
Contains datablock LaB6_5Ca2

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768110011845/kd5037LaB6_5Ca3sup3.rtv
Contains datablock LaB6(5Ca3)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768110011845/kd5037Sample_5Ca2sup4.rtv
Contains datablock Sample(5Ca2)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768110011845/kd5037Sample_5Ca3sup5.rtv
Contains datablock Sample(5Ca3)


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