High-Pressure oC16-YBr3 Polymorph Recoverable to Ambient Conditions: From 3D Framework to Layered Material.
Inorg Chem
; 2024 Jul 02.
Article
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| MEDLINE
| ID: mdl-38953784
ABSTRACT
Exfoliation of graphite and the discovery of the unique properties of grapheneâgraphite's single layerâhave 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/m2. 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.
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MEDLINE
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En
Revista:
Inorg Chem
Año:
2024
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Article
País de afiliación:
Alemania