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SrPd 4 B and BaPd 4 B: New Type of Crystal Structure and Physical Properties
Author(s) -
Gumeniuk Roman,
Schmitt Miriam,
Schnelle Walter,
Burkhardt Ulrich,
Rosner Helge,
LeitheJasper Andreas
Publication year - 2010
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.201000009
Subject(s) - isostructural , intermetallic , crystallography , crystal structure , electronic band structure , materials science , fermi level , structure type , boron , electronic structure , diamagnetism , type (biology) , electrical resistivity and conductivity , chemistry , condensed matter physics , computational chemistry , physics , metallurgy , magnetic field , electron , ecology , organic chemistry , alloy , quantum mechanics , biology
Two new intermetallic alkaline‐earth palladium borides, SrPd 4 B and BaPd 4 B were synthesised and their physical properties were investigated. The crystal structure of SrPd 4 B was solved from powder X‐ray diffraction data: new structure type, space group Pnma , a = 6.0014(1) Å, b = 5.5041(1) Å, c = 11.8723(2) Å, R I = 0.065, R P = 0.093. BaPd 4 B is isostructural with a = 6.0883(1) Å, b = 5.6066(1) Å, c = 12.0050(2) Å, R I = 0.062, R P = 0.097. The relationship of this structure type with the series of derivatives of the CaCu 5 type is discussed. Calculated electronic band structures for palladium, Pd 3 B, SrPd 5 , SrPd 4 B and SrPd 3 B are compared. The role of boron and strontium for the electronic properties is discussed in detail. SrPd 4 B shows metallic behaviour with a DOS( E F ) ≈ 1.7 eV –1 · f.u. –1 at the Fermi level. Magnetic properties, electrical resistivity and specific heat capacity measurements reveal that the two compounds are diamagnetic metallic conductors with low electronic density of states, in agreement, with the electronic structure calculations.