NDLI: Giant Volume Change and Topological Gaps in Temperature- and Pressure-Induced Phase Transitions: Experimental and Computational Study of $ThMo_{2}O_{8}$

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Giant Volume Change and Topological Gaps in Temperature- and Pressure-Induced Phase Transitions: Experimental and Computational Study of $ThMo_{2}O_{8}$

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Robben, Lars Blanca-romero, Ariadna Xiao, Bin Li, Yan Klepov, Vladislav Bosbach, Dirk Gesing, Thorsten M. Kowalski, Piotr M. Kegler, Philip Alekseev, Evgeny V.
Description	Author Affiliation: Xiao B ( Institute of Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428, Jülich, Germany.); Kegler P ( Institut für Kristallographie, RWTH Aachen University, 52066, Aachen, Germany.); Gesing TM ( Institute of Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428, Jülich, Germany.); Robben L ( Chemische Kristallographie fester Stoffe, Institut für Anorganische Chemie und Kristallographie, Universität Bremen, Leobener Straße, 28359, Bremen, Germany.); Blanca-Romero A ( Chemische Kristallographie fester Stoffe, Institut für Anorganische Chemie und Kristallographie, Universität Bremen, Leobener Straße, 28359, Bremen, Germany.); Kowalski PM ( Institute of Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428, Jülich, Germany.); Li Y ( JARA High-Performance Computing, Schinkelstraße 2, 52062, Aachen, Germany.); Klepov V ( Department of Chemistry, Thomas Young Centre, Imperial College London, London, SW7 2AZ, UK.); Bosbach D ( Institute of Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428, Jülich, Germany.); Alekseev EV ( JARA High-Performance Computing, Schinkelstraße 2, 52062, Aachen, Germany.)
Abstract	By applying high temperature (1270 K) and high pressure (3.5 GPa), significant changes occur in the structural volume and crystal topology of $ThMo_{2}O_{8},$ allowing the formation of an unexpected new $ThMo_{2}O_{8}$ polymorph (high-temperature/high-pressure (HT/HP) orthorhombic $ThMo_{2}O_{8}).$ Compared with the other three $ThMo_{2}O_{8}$ polymorphs prepared at the ambient pressure (monoclinic, orthorhombic, and hexagonal phases), the molar volume for the quenched HT/HP–orthorhombic $ThMo_{2}O_{8}$ is decreased by almost 20 %. As a result of such a dramatic structural transformation, a permanent high-pressure quenchable state is able to be sustained when the pressure is released. The crystal structures of the three ambient $ThMo_{2}O_{8}$ phases are based on three-dimensional (3D) frameworks constructed from corner-sharing $ThO_{x}$ (x=6, 8, or 9) polyhedra and $MoO_{4}$ tetrahedra. The HT/HP–orthorhombic $ThMo_{2}O_{8},$ however, crystallizes in a novel structural topology, exhibiting very dense arrangements of $ThO_{11}$ and $MoO_{4+1}$ polyhedra connecting along the crystallographic c axis. The phase transitions among all four of these $ThMo_{2}O_{8}$ polymorphs are unveiled and fully characterized with regard to the structural transformation, thermal stability, and vibrational properties. The complementary first principles calculations of Gibbs free energies reveal the underlying energetics of the phase transition, which support the experimental findings.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	3
Volume Number	22
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2016-01-18
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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