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Inclusion of Neon into an Yttrium Borohydride Structure at Elevated Pressure – An Experimental and Theoretical Study
Author(s) -
Jaroń Tomasz,
Starobrat Agnieszka,
Struzhkin Viktor V.,
Grochala Wojciech
Publication year - 2020
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.202000631
Subject(s) - yttrium , chemistry , neon , inert , inclusion (mineral) , borohydride , crystallinity , density functional theory , crystallography , inert gas , inclusion compound , crystal structure , dispersion (optics) , computational chemistry , mineralogy , molecule , organic chemistry , oxide , argon , catalysis , physics , optics
We report here the experimental and computational results of a high‐pressure study (up to 40 GPa) of yttrium borohydride. During compression in neon pressure medium the cage‐like RuO 3 structure of α‐Y(BH 4 ) 3 is stabilized by the formation of the inclusion compound with this chemically inert gas. Ne atoms fill the voids available in the crystal structure of the host at the special 0 0 0 and 0.5 0.5 0.5 positions. The inclusion compound preserves high crystallinity up to ca. 10 GPa, while gradual amorphization is observed at higher pressures. The results of our DFT calculations indicate that although the molecular volumes of the tested system are rather well modeled using PBEsol functional, significant improvement, especially in terms of the phases' relative energy can be made when applying dispersion correction, using PBE‐TS approach.