Crystal Structure Refinement of Synthetic Pure Gyrolite

Abstract

Pure calcium silicate hydrate – gyrolite was prepared under the saturated steam pressure at 473 K temperature in rotating autoclave. The crystal structure of synthetic gyrolite was investigated by X-ray diffraction and refined using Le Bail, Rietveld and crystal structure modelling methods. Background, peak shape parameters and verification of the space group were performed by the Le Bail full pattern decomposition. Peculiarities of interlayer sheet X of gyrolite unit cell were highlighted by Rietveld refinement. Possible atomic arrangement in interlayer sheet X was solved by global optimization method. Most likelihood crystal structure model of gyrolite was calculated by final Rietveld refinement. It was crystallographically showed, that cell parameters are: a = 0.9713(2) nm, b = 0.9715(2) nm, c = 2.2442(3) nm and alfa = 95.48(2) º, beta = 91.45(2) °, gamma = l20.05(3) °.DOI: http://dx.doi.org/10.5755/j01.ms.21.1.5460

Keywords

• gyrolite, crystal structure, XRD, Le Bail fitting, Rietveld refinement, Global optimization.