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Crystal and Electronic Structure of Y 5 Al 3 C 4
Author(s) -
Kotyrba Martin R.,
CuervoReyes Eduardo,
Nesper Reinhard
Publication year - 2015
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201500119
Subject(s) - intermetallic , crystallography , crystal structure , yttrium , tetragonal crystal system , materials science , ternary operation , carbide , substructure , electron localization function , electronic structure , zintl phase , chemistry , electron , metallurgy , computational chemistry , physics , structural engineering , quantum mechanics , alloy , computer science , programming language , engineering , oxide
The novel ternary aluminum carbide Y 5 Al 3 C 4 was synthesized using lithium metal as flux at high temperature (1523 K). Single‐crystal structure determination of the title compound revealed a new structure type with the Wyckoff‐sequence jhg2da. Y 5 Al 3 C 4 crystallizes in the tetragonal space group P4 / mbm (no. 127) with Z = 2 and lattice parameters a = 10.8442(11) and c = 3.5234(4) Å. The compound has metallic appearance and shows remarkable structural features at the border between intermetallics and Zintl phases. The electronic band structure and the electron localization function (ELF) were calculated, both of which support the view of the infinite 1 ∞ [C–(Al–C)–] 6– chain as a Zintl‐type anion containing aluminum and carbon. Surface cuts of the ELF also disclose intermetallic features such as yttrium‐assisted Al–Al (or multicenter) bonds in the aluminum substructure. Possible views of the charge partitioning are discussed.