Premium
(Sr 3 N) E and (Ba 3 N) E ( E = Sb, Bi): Synthesis, Crystal Structures, and Physical Properties
Author(s) -
Gäbler Frank,
Kirchner Martin,
Schnelle Walter,
Schwarz Ulrich,
Schmitt Miriam,
Rosner Helge,
Niewa Rainer
Publication year - 2004
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.200400256
Subject(s) - diamagnetism , electrical resistivity and conductivity , crystal structure , crystallography , rietveld refinement , magnetic susceptibility , materials science , analytical chemistry (journal) , perovskite (structure) , ionic bonding , band gap , chemistry , mineralogy , ion , physics , optoelectronics , organic chemistry , chromatography , quantum mechanics , magnetic field
Single phase powders of (Sr 3 N)Sb, (Sr 3 N)Bi ( $Pm{\bar 3}m$ , No. 221, Z = 1, Sb: a = 517.25(2) pm, V = 138.390(8) · 10 6 pm 3 , Bi: a = 520.691(8) pm, V = 141.170(4) · 10 6 pm 3 ), (Ba 3 N)Sb, and (Ba 3 N)Bi ( P 6 3 / mmc , No. 194, Z = 2, Sb: a = 753.33(3) pm, c = 664.45(3) pm, V = 326.56(2) · 10 6 pm 3 , Bi: a = 761.28(4) pm, c = 668.05(3) pm, V = 335.30(2) · 10 6 pm 3 ) were obtained from reactions of melt beads of the respective elements with bulk compositions of A 3 E ( A = Sr, Ba; E = Sb, Bi) in nitrogen atmosphere of ambient pressure at T = 1070 K (Sr) and T = 1120 K (Ba). The compositions were derived from chemical analyses and supported by Rietveld refinements based on powder X‐ray diffraction patterns. The Sr containing compounds crystallize in the cubic anti‐perovskite type arrangement, the Ba containing compounds in the hexagonal anti‐BaNiO 3 structure type. Magnetic susceptibility and electrical resistivity data indicate that the compounds are diamagnetic semiconductors. The optical band gaps of (Sr 3 N)Sb and (Sr 3 N)Bi were determined by diffuse reflectivity to 1.15 eV and 0.89 eV, respectively. The experimental results are in agreement with electronic structure calculations. Chemical bonding is characterized in a simplified picture as ionic with significant orbital mixing.