Single-Crystal High-Pressure X-ray Diffraction Study of Host Structure Compression in Clathrates of Dianin's Compound

Espen Zink Eikeland; Mette Borup; Maja Krüger Thomsen; Martin Roelsgaard; Jacob Overgaard; Mark A. Spackman; Bo Brummerstedt Iversen

doi:10.1021/acs.cgd.0c00360

Single-Crystal High-Pressure X-ray Diffraction Study of Host Structure Compression in Clathrates of Dianin's Compound

Espen Zink Eikeland, Mette Borup, Maja Krüger Thomsen, Martin Roelsgaard, Jacob Overgaard, Mark A. Spackman, Bo Brummerstedt Iversen

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

5 Citationer (Scopus)

Abstract

We present single-crystal high-pressure studies of the apohost of Dianin's compound (DC), as well as its clathrates with ethanol, acetic acid, and isopropanol, up to a pressure of 8.2(1) GPa. Despite having large cavities, these clathrates of DC are found to be very stable when exposed to high pressure, and even the apohost structure, which contains large void space regions, is stable up to pressures above 6.6(1) GPa. The similarity between the compression of the apohost and the DC clathrates is presumably due to the extraordinary strength of the host framework. Bulk modulus and linear compression values are derived for the apohost and DC/acetic acid clathrate. The observed compression is shown to be more isotropic than what is expected from experimental elastic tensor data in the literature, although the compression along the a-axis is the largest for all the studied clathrates. The pressure evolution of the refined atomic displacement parameters is shown to be a sensitive indicator of the accuracy of the crystal structure refinement.

Originalsprog	Engelsk
Tidsskrift	Crystal Growth & Design
Vol/bind	20
Nummer	6
Sider (fra-til)	4092-4099
Antal sider	8
ISSN	1528-7483
DOI	https://doi.org/10.1021/acs.cgd.0c00360
Status	Udgivet - 3 jun. 2020

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title = "Single-Crystal High-Pressure X-ray Diffraction Study of Host Structure Compression in Clathrates of Dianin's Compound",

abstract = "We present single-crystal high-pressure studies of the apohost of Dianin's compound (DC), as well as its clathrates with ethanol, acetic acid, and isopropanol, up to a pressure of 8.2(1) GPa. Despite having large cavities, these clathrates of DC are found to be very stable when exposed to high pressure, and even the apohost structure, which contains large void space regions, is stable up to pressures above 6.6(1) GPa. The similarity between the compression of the apohost and the DC clathrates is presumably due to the extraordinary strength of the host framework. Bulk modulus and linear compression values are derived for the apohost and DC/acetic acid clathrate. The observed compression is shown to be more isotropic than what is expected from experimental elastic tensor data in the literature, although the compression along the a-axis is the largest for all the studied clathrates. The pressure evolution of the refined atomic displacement parameters is shown to be a sensitive indicator of the accuracy of the crystal structure refinement.",

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author = "Eikeland, {Espen Zink} and Mette Borup and Thomsen, {Maja Kr{\"u}ger} and Martin Roelsgaard and Jacob Overgaard and Spackman, {Mark A.} and Iversen, {Bo Brummerstedt}",

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Single-Crystal High-Pressure X-ray Diffraction Study of Host Structure Compression in Clathrates of Dianin's Compound. / Eikeland, Espen Zink; Borup, Mette; Thomsen, Maja Krüger et al.
I: Crystal Growth & Design, Bind 20, Nr. 6, 03.06.2020, s. 4092-4099.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - Single-Crystal High-Pressure X-ray Diffraction Study of Host Structure Compression in Clathrates of Dianin's Compound

AU - Eikeland, Espen Zink

AU - Borup, Mette

AU - Thomsen, Maja Krüger

AU - Roelsgaard, Martin

AU - Overgaard, Jacob

AU - Spackman, Mark A.

AU - Iversen, Bo Brummerstedt

PY - 2020/6/3

Y1 - 2020/6/3

N2 - We present single-crystal high-pressure studies of the apohost of Dianin's compound (DC), as well as its clathrates with ethanol, acetic acid, and isopropanol, up to a pressure of 8.2(1) GPa. Despite having large cavities, these clathrates of DC are found to be very stable when exposed to high pressure, and even the apohost structure, which contains large void space regions, is stable up to pressures above 6.6(1) GPa. The similarity between the compression of the apohost and the DC clathrates is presumably due to the extraordinary strength of the host framework. Bulk modulus and linear compression values are derived for the apohost and DC/acetic acid clathrate. The observed compression is shown to be more isotropic than what is expected from experimental elastic tensor data in the literature, although the compression along the a-axis is the largest for all the studied clathrates. The pressure evolution of the refined atomic displacement parameters is shown to be a sensitive indicator of the accuracy of the crystal structure refinement.

AB - We present single-crystal high-pressure studies of the apohost of Dianin's compound (DC), as well as its clathrates with ethanol, acetic acid, and isopropanol, up to a pressure of 8.2(1) GPa. Despite having large cavities, these clathrates of DC are found to be very stable when exposed to high pressure, and even the apohost structure, which contains large void space regions, is stable up to pressures above 6.6(1) GPa. The similarity between the compression of the apohost and the DC clathrates is presumably due to the extraordinary strength of the host framework. Bulk modulus and linear compression values are derived for the apohost and DC/acetic acid clathrate. The observed compression is shown to be more isotropic than what is expected from experimental elastic tensor data in the literature, although the compression along the a-axis is the largest for all the studied clathrates. The pressure evolution of the refined atomic displacement parameters is shown to be a sensitive indicator of the accuracy of the crystal structure refinement.

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KW - CHEMISTRY

KW - DENSITY

KW - DYNAMICS

KW - INTERACTION ENERGIES

KW - THERMAL-CONDUCTIVITY

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DO - 10.1021/acs.cgd.0c00360

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Single-Crystal High-Pressure X-ray Diffraction Study of Host Structure Compression in Clathrates of Dianin's Compound

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