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

Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.

doi:10.1107/s205225251701096x

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

Journal Article · Fri Sep 01 00:00:00 EDT 2017 · IUCrJ

DOI:https://doi.org/10.1107/s205225251701096x· OSTI ID:1625820

^[1]; Flowitt-Hill, Giles ^[2];

^[3];

^[4]; Pham, Cong Huy ^[5]; Playford, Helen Y. ^[1];

^[6]

Harwell Science and Innovation Camus, Didcot (United Kingdom). Rutherford-Appleton Lab. ISIS Facility
Harwell Science and Innovation Camus, Didcot (United Kingdom). Rutherford-Appleton Lab. ISIS Facility; Univ. of Edinburgh, Scotland (United Kingdom). School of Chemistry and Centre for Science at Extreme Conditions
Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy)
Univ. of Edinburgh, Scotland (United Kingdom). School of Chemistry and Centre for Science at Extreme Conditions
Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy); Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
Harwell Science and Innovation Camus, Didcot (United Kingdom). Rutherford-Appleton Lab. ISIS Facility; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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 ϵ 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1625820

Journal Information:: IUCrJ, Vol. 4, Issue 5; ISSN 2052-2525

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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Structure prediction drives materials discovery Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang Nature Reviews Materials, Vol. 4, Issue 5 https://doi.org/10.1038/s41578-019-0101-8	journal	April 2019
High-pressure polymorphism in l -threonine between ambient pressure and 22 GPa Giordano, Nico; Beavers, Christine M.; Kamenev, Konstantin V. CrystEngComm, Vol. 21, Issue 30 https://doi.org/10.1039/c9ce00388f	journal	January 2019
Structural investigation and compression of a co-crystal of indomethacin and saccharin Connor, Lauren E.; Vassileiou, Antony D.; Halbert, Gavin W. CrystEngComm, Vol. 21, Issue 30 https://doi.org/10.1039/c9ce00838a	journal	January 2019
Pressure-induced isosymmetric phase transition in biurea Bull, Craig L.; Funnell, Nicholas P.; Ridley, Christopher J. CrystEngComm, Vol. 21, Issue 39 https://doi.org/10.1039/c9ce01028a	journal	January 2019
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CCDC 1541927: Experimental Crystal Structure Determination Bull, C. L.; Flowitt-Hill, G.; De Gironcoli, S. https://doi.org/10.5517/ccdc.csd.cc1nrhlh The current record is supplemented by this dataset	dataset	January 2017
CCDC 1541928: Experimental Crystal Structure Determination Bull, C. L.; Flowitt-Hill, G.; De Gironcoli, S. https://doi.org/10.5517/ccdc.csd.cc1nrhmj The current record is supplemented by this dataset	dataset	January 2017
CCDC 1541929: Experimental Crystal Structure Determination Bull, C. L.; Flowitt-Hill, G.; De Gironcoli, S. https://doi.org/10.5517/ccdc.csd.cc1nrhnk The current record is supplemented by this dataset	dataset	January 2017
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