Thermosalience Revealed on the Atomic Scale: Rapid Synchrotron Techniques Uncover Molecular Motion Preceding Crystal Jumping

Angeloski, A; Price, JR; Ennis, C; Smith, K; McDonagh, AM; Dowd, A; Thomas, P; Cortie, M; Appadoo, D; Bhadbhade, M

Thermosalience Revealed on the Atomic Scale: Rapid Synchrotron Techniques Uncover Molecular Motion Preceding Crystal Jumping

Angeloski, A

Price, JR Ennis, C Smith, K McDonagh, AM Dowd, A

Thomas, P

Cortie, M

Appadoo, D Bhadbhade, M

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Publisher:: American Chemical Society
Publication Type:: Journal Article
Citation:: Crystal Growth and Design, 2022, 22, (3), pp. 1951-1959
Issue Date:: 2022-01-01

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Field	Value	Language
dc.contributor.author	Angeloski, A https://orcid.org/0000-0003-4395-1829
dc.contributor.author	Price, JR
dc.contributor.author	Ennis, C
dc.contributor.author	Smith, K
dc.contributor.author	McDonagh, AM
dc.contributor.author	Dowd, A https://orcid.org/0000-0002-0500-3599
dc.contributor.author	Thomas, P https://orcid.org/0000-0001-6962-2121
dc.contributor.author	Cortie, M https://orcid.org/0000-0003-3202-6398
dc.contributor.author	Appadoo, D
dc.contributor.author	Bhadbhade, M
dc.date.accessioned	2022-12-13T03:05:54Z
dc.date.available	2022-12-13T03:05:54Z
dc.date.issued	2022-01-01
dc.identifier.citation	Crystal Growth and Design, 2022, 22, (3), pp. 1951-1959
dc.identifier.issn	1528-7483
dc.identifier.issn	1528-7505
dc.identifier.uri	http://hdl.handle.net/10453/164346
dc.description.abstract	The solid-state phase transformation in nickel(II) bis(diisopropyldithiocarbonate) is analyzed using a combination of high-speed in situ single-crystal diffraction, terahertz spectroscopy, optical microscopy, thermal analysis, and density functional theory. We show that the monoclinic P21/c structure of this compound undergoes a displacive phase change at about 3 °C. The monoclinic angles and unit cell volumes change reversibly between 110.3°/2265 Å3 and 103.8°/2168 Å3. An analysis of atomic positions using high-resolution in situ synchrotron X-ray diffraction data revealed details of the atomic displacements that show a change in order that precedes and accompanies the change in structure. The structural changes are rapid and are manifested as reversible macroscale crystal movement and jumping (thermosalience) and represent the first case of thermosalience in dithiocarbamate complexes.
dc.language	English
dc.publisher	American Chemical Society
dc.relation	The Australian Nuclear Science and Technology OrganisationAS183/THz/13766
dc.relation.ispartof	Crystal Growth and Design
dc.relation.isbasedon	10.1021/acs.cgd.1c01495
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject	0302 Inorganic Chemistry, 0306 Physical Chemistry (incl. Structural), 0912 Materials Engineering
dc.subject.classification	Inorganic & Nuclear Chemistry
dc.title	Thermosalience Revealed on the Atomic Scale: Rapid Synchrotron Techniques Uncover Molecular Motion Preceding Crystal Jumping
dc.type	Journal Article
utslib.citation.volume	22
utslib.for	0302 Inorganic Chemistry
utslib.for	0306 Physical Chemistry (incl. Structural)
utslib.for	0912 Materials Engineering
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology/School of Civil and Environmental Engineering
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Strength - CBI - Centre for Built Infrastructure
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	closed_access	*
pubs.consider-herdc	false
dc.date.updated	2022-12-13T03:05:52Z
pubs.issue	3
pubs.publication-status	Published
pubs.volume	22
utslib.citation.issue	3

Abstract:

The solid-state phase transformation in nickel(II) bis(diisopropyldithiocarbonate) is analyzed using a combination of high-speed in situ single-crystal diffraction, terahertz spectroscopy, optical microscopy, thermal analysis, and density functional theory. We show that the monoclinic P21/c structure of this compound undergoes a displacive phase change at about 3 °C. The monoclinic angles and unit cell volumes change reversibly between 110.3°/2265 Å3 and 103.8°/2168 Å3. An analysis of atomic positions using high-resolution in situ synchrotron X-ray diffraction data revealed details of the atomic displacements that show a change in order that precedes and accompanies the change in structure. The structural changes are rapid and are manifested as reversible macroscale crystal movement and jumping (thermosalience) and represent the first case of thermosalience in dithiocarbamate complexes.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/164346