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(Sr 3 N x ) E and (Ba 3 N x ) E ( E = Sn, Pb): Preparation, Crystal Structures, Physical Properties and Electronic Structures
Author(s) -
Gäbler Frank,
Kirchner Martin,
Schnelle Walter,
Schmitt Miriam,
Rosner Helge,
Niewa Rainer
Publication year - 2005
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.200400344
Subject(s) - neutron diffraction , crystallography , rietveld refinement , electrical resistivity and conductivity , perovskite (structure) , analytical chemistry (journal) , materials science , magnetic susceptibility , paramagnetism , powder diffraction , x ray crystallography , atmospheric temperature range , diffraction , chemistry , crystal structure , physics , condensed matter physics , chromatography , quantum mechanics , meteorology , optics
Black powders of (Sr 3 N x )Sn ( x = 0.74(2), a = 523.51(5) pm), (Ba 3 N x )Sn ( x = 0.62(2), a = 552.93(1) pm), (Sr 3 N x )Pb ( x = 0.81(3), a = 524.22(1) pm) and (Ba 3 N x )Pb ( x = 0.826(4), a = 554.40(3) pm, Pm 3¯ m , No. 221, Z = 1) were obtained from reactions of melt beads of the respective metals with bulk compositions of A 3 E ( A = Sr, Ba; E = Sn, Pb) in nitrogen atmosphere at temperatures in the range of 970 K ‐ 1220 K. The compositions were derived from chemical analyses, supported by Rietveld refinements based on powder X‐ray and neutron diffraction patterns taken on (Ba 3 N x )Sn ( x = 0.64(1); neutron diffraction: R Bragg = 8.70 %, R F = 6.10 %; X‐ray diffraction: R Bragg = 11.60 %, R F = 12.00 %). The phases crystallize in cubic anti‐perovskite type arrangements. Measurements of the magnetic susceptibility indicate a nearly temperature independent paramagnetism. The electrical resistivities are weakly temperature dependent with resistivities at 300 K in the order of 1 mΩ·cm. Electronic structure calculations on ordered superstructures of the composition ( A 3 N 2/3 ) E reveal the phases as intrinsic metals and suggest the tendency towards higher nitrogen site occupation ( x > ⅔).