Premium
Crystal Structure and Chemical Bonding Analysis of BaPtCd 2
Author(s) -
Gulo Fakhili,
Köhler Jürgen
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.201500026
Subject(s) - orthorhombic crystal system , crystallography , intermetallic , crystal structure , ternary operation , materials science , stoichiometry , formula unit , zigzag , crystal (programming language) , barium , chemistry , alloy , metallurgy , geometry , computer science , programming language , mathematics
The new ternary intermetallic phase, BaPtCd 2 , was synthesized by solid‐state reaction from direct combination of the elements in a stoichiometric mixture. The reaction was done at 850 °C for 15 h, followed by an equilibration at 600 °C for 4 d. The crystal structure was determined by X‐ray diffraction method on a single crystal. BaPtCd 2 is isotypic to MgCuAl 2 and crystallizes in the orthorhombic space group Cmcm [ a = 4.467(2), b = 11.143(4), c = 8.240(3) Å, V = 410.2(3) Å 3 , and Z = 4]. Barium atoms are linked together forming zigzag chains. Cadmium atoms are bonded to each other forming six‐membered rings of platinum centered boat and anti‐boat conformations. BaPtCd 2 contains 16 electrons per formula unit and belongs to the electron poorest compounds with MgCuAl 2 type structure. Calculations based on the linear mun‐tin orbitals method in the atomic spheres approximation show that significant bonding states in BaPtCd 2 are unoccupied.