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Experimental and Theoretical Investigations of the Ternary Boride NbRuB with a Layerlike Structure Type
Author(s) -
Mbarki Mohammed,
Touzani Rachid St.,
Fokwa Boniface P. T.
Publication year - 2014
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.201301488
Subject(s) - chemistry , crystallography , orthorhombic crystal system , boride , boron , crystal structure , density functional theory , ternary operation , inorganic chemistry , computational chemistry , organic chemistry , computer science , programming language
Powder samples and single crystals of the new ternary compound NbRuB were synthesized by arc‐melting of the elements in a water‐cooled crucible under an argon atmosphere. The samples have been characterized by X‐ray diffraction and energy‐dispersive X‐ray spectroscopy (EDX) measurements. Furthermore, the crystallographic, electronic, and bonding characteristics have been studied by density functional theory. The title compound crystallizes with a new orthorhombic structure type in the space group Pmma (no. 51) with the lattice parameters a = 10.870(2) Å, b = 3.173(1) Å, and c = 6.350(2) Å. The structure consists of two kinds of atomic layers: the first layer (at y = 0) contains niobium atoms and isolated boron atoms, and the second (at y = 0.5) contains ruthenium atoms and boron dumbbells. Electronic structure relaxation has confirmed the crystallographic parameters, and crystal orbital Hamilton population (COHP) bonding analysis indicates that the B–B bond is the strongest bond, but the numerous and relatively strong metal–boron and Nb–Ru bonds are responsible for the overall stability and indicate a three‐dimensional bonding character in the new compound.