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High-Pressure oC16-...
High-Pressure oC16-YBr3 Polymorph Recoverable to Ambient Conditions: From 3D Framework to Layered Material
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- Aslandukova, Alena (författare)
- Univ Bayreuth, Germany
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- Aslandukov, Andrey (författare)
- Univ Bayreuth, Germany
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- Akbar, Fariia Iasmin (författare)
- Univ Bayreuth, Germany
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- Yin, Yuqing (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Trybel, Florian (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Hanfland, Michael (författare)
- European Synchrotron Radiat Facil, France
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- Pakhomova, Anna (författare)
- European Synchrotron Radiat Facil, France
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- Chariton, Stella (författare)
- Univ Chicago, IL 60637 USA
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- Prakapenka, Vitali (författare)
- Univ Chicago, IL 60637 USA
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- Dubrovinskaia, Natalia (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany
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- Dubrovinsky, Leonid (författare)
- Univ Bayreuth, Germany
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(creator_code:org_t)
- 2024
- 2024
- Engelska.
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Ingår i: Inorganic Chemistry. - : AMER CHEMICAL SOC. - 0020-1669 .- 1520-510X.
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Exfoliation of graphite and the discovery of the unique properties of graphene-graphite's single layer-have raised significant attention to layered compounds as potential precursors to 2D materials with applications in optoelectronics, spintronics, sensors, and solar cells. In this work, a new orthorhombic polymorph of yttrium bromide, oC16-YBr3 was synthesized from yttrium and CBr4 in a laser-heated diamond anvil cell at 45 GPa and 3000 K. The structure of oC16-YBr3 was solved and refined using in situ synchrotron single-crystal X-ray diffraction. At high pressure, it can be described as a 3D framework of YBr9 polyhedra, but upon decompression below 15 GPa, the structure motif changes to layered, with layers comprising edge-sharing YBr8 polyhedra weakly bonded by van der Waals interactions. The layered oC16-YBr3 material can be recovered to ambient conditions, and according to Perdew-Burke-Ernzerhof-density functional theory calculations, it exhibits semiconductor properties with a band gap that is highly sensitive to pressure. This polymorph possesses a low exfoliation energy of 0.30 J/m(2). Our results expand the list of layered trivalent rare-earth metal halides and provide insights into how high pressure alters their structural motifs and physical properties.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
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Aslandukova, Ale ...
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Aslandukov, Andr ...
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Akbar, Fariia Ia ...
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Yin, Yuqing
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Trybel, Florian
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Hanfland, Michae ...
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visa fler...
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Pakhomova, Anna
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Chariton, Stella
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Prakapenka, Vita ...
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Dubrovinskaia, N ...
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Dubrovinsky, Leo ...
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visa färre...
- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Materialkemi
- Artiklar i publikationen
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Inorganic Chemis ...
- Av lärosätet
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Linköpings universitet