ζ-Glycine: insight into the mechanism of a polymorphic phase transition

Author:

Bull Craig L.ORCID,Flowitt-Hill Giles,de Gironcoli StefanoORCID,Küçükbenli EmineORCID,Parsons SimonORCID,Pham Cong Huy,Playford Helen Y.,Tucker Matthew G.ORCID

Abstract

Glycine is the simplest and most polymorphic amino acid, with five phases having been structurally characterized at atmospheric or high pressure. A sixth form, the elusive ζ phase, was discovered over a decade ago as a short-lived intermediate which formed as the high-pressure ∊ phase transformed to the γ form on decompression. However, its structure has remained unsolved. We now report the structure of the ζ phase, which was trapped at 100 K enabling neutron powder diffraction data to be obtained. The structure was solved using the results of a crystal structure prediction procedure based on fullyab initioenergy calculations combined with a genetic algorithm for searching phase space. We show that the fate of ζ-glycine depends on its thermal history: although at room temperature it transforms back to the γ phase, warming the sample from 100 K to room temperature yielded β-glycine, the least stable of the known ambient-pressure polymorphs.

Funder

Science and Technology Facilities Council/ISIS

Engineering and Physical Sciences Research Council

SISSA, CINECA and PRACE

H2020 European Research Council

Publisher

International Union of Crystallography (IUCr)

Subject

Condensed Matter Physics,General Materials Science,Biochemistry,General Chemistry

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