Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques
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https://figshare.com/articles/dataset/Identifying_a_Structural_Preference_in_Reduced_Rare_Earth_Metal_Halides_by_Combining_Experimental_and_Computational_Techniques/2472265
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The structures of two new cubic {TnLa3}Br3 (Tn = Ru, Ir; I4132, Z = 8; Tn = Ru: a = 12.1247(16) Å, V = 1782.4(4) Å3; Tn = Ir: a = 12.1738(19)
Å, V = 1804.2(5) Å3) compounds
belonging to a family of reduced rare-earth metal halides were determined
by single-crystal X-ray diffraction. Interestingly, the isoelectronic
compound {RuLa3}I3 crystallizes in the monoclinic
modification of the {TnR3}X3 family, while {IrLa3}I3 was found to be isomorphous with cubic {PtPr3}I3. Using electronic structure calculations, a
pseudogap was identified at the Fermi level of {IrLa3}Br3 in the new cubic structure. Additionally, the structure attempts
to optimize (chemical) bonding as determined through the crystal orbital
Hamilton populations (COHP) curves. The Fermi level of the isostructural
{RuLa3}Br3 falls below the pseudogap, yet the
cubic structure is still formed. In this context, a close inspection
of the distinct bond frequencies reveals the subtleness of the structure
determining factors.
创建时间：
2016-02-20
