Ternary magnesium rhodium boride Mg2Rh1-xB 6+2x with a modified Y2ReB6-type crystal structure

A. M. Alekseeva, A. M. Abakumov, P. S. Chizhov, A. Leithe-Jasper, W. Schnelle, Yu Prots, J. Hadermann, E. V. Antipov, Yu Grin

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18 Citations (Scopus)

Abstract

The new ternary magnesium rhodium boride Mg2Rh 1-xB6+2x has been prepared by the reaction of the mixture of Mg powder, RhB, and crystalline boron in a Ta container sealed under argon. The crystal structure of Mg2Rh0.75(1)B6.50(4) is determined using single-crystal X-ray diffraction, electron diffraction, and high-resolution electron microscopy (space group Pbam, a = 8.795(2) Å, b = 11.060(2) Å, c = 3.5279(5) Å, Z = 4, 630 reflections, RF = 0.045). It represents a modified Y2ReB6 structure type with an unusual replacement of part of the Rh atoms by boron pairs located in the pentagonal channels parallel to the c axis. The pairs interconnect the neighboring planar boron nets into the 3D framework. The variation of the lattice parameters reveals a homogeneity range Mg2Rh 1-xB6+2x. The random distribution of the Rh atoms and boron pairs and the stabilizing effect of the boron pairs on the Y 2ReB6 type structure motif are discussed using electronic band structure calculations and chemical bonding analysis with the electron localization function (ELF).

Original languageEnglish
Pages (from-to)7378-7386
Number of pages9
JournalInorganic Chemistry
Volume46
Issue number18
DOIs
Publication statusPublished - 3 Sep 2007
Externally publishedYes

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