Superconducting non-centrosymmetric boride Mg10Ir19B16: crystal structure and chemical bonding | Zendy

Anastasia M. Alekseeva | Zendy; Andreas LeitheJasper | Zendy; Yurii Prots | Zendy; Walter Schnelle | Zendy; Alim Ormeci | Zendy; Evgeny V. Antipov | Zendy; Yuri Grin | Zendy

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Superconducting non-centrosymmetric boride Mg10Ir19B16: crystal structure and chemical bonding

Author(s) -

Anastasia M. Alekseeva,

Andreas LeitheJasper,

Yurii Prots,

Walter Schnelle,

Alim Ormeci,

Evgeny V. Antipov,

Yuri Grin

Publication year - 2014

Publication title -

chemistry of metals and alloys

Language(s) - English

Resource type - Journals

eISSN - 1998-8087

pISSN - 1998-8079

DOI - 10.30970/cma7.0275

Subject(s) - ionic bonding , chemical bond , crystal structure , boride , crystallography , covalent bond , chemical composition , chemistry , materials science , ion , inorganic chemistry , organic chemistry

A single-phase sample of Mg10Ir19B16 was prepared from the elements by high-temperature treatment in sealed Ta containers. The crystal structure of Mg10Ir19B16 (space group I3m, a = 10.5657(2) A, Z = 2) was solved and refined using X-ray single crystal diffraction data. The chemical composition was confirmed by WDXS analysis. The absence of any significant homogeneity range was proven via lattice parameter determinations for samples of different nominal compositions. Electronic structure calculations and chemical bonding analysis by the ELI/ED approach revealed that the basis of the Mg10Ir19B16 structure is formed by a 3D anionic framework of covalent polar B–Ir bonds. Mainly ionic interactions were found between the Mg cations and the anionic framework, supported by additional dative Ir−Mg bonding.

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