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Synthesis and Structure of Ba[ZrN 2 ] and Ba 2 [NbN 3 ]
Author(s) -
Seeger O.,
Hofmann M.,
Strähle J.,
Laval J. P.,
Frit B.
Publication year - 1994
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.19946201129
Subject(s) - monoclinic crystal system , crystallography , isostructural , tetragonal crystal system , crystal structure , square pyramidal molecular geometry , neutron diffraction , group (periodic table) , materials science , yield (engineering) , tetrahedron , chemistry , metallurgy , organic chemistry
Ba 3 N 2 reacts at 950°C under pure N 2 with Zr to yield dark red, air‐sensitive Ba[ZrN 2 ]. This new compound crystallizes in the tetragonal space group P4/nmm with a = 416.10(2), c = 839.2(1) pm and Z = 2. The crystal structure was solved and refined using X‐ray and neutron powder diffraction data. In the nitrido zirconate [ZrN 2 ] 2− the Zr atoms exhibit a square‐pyramidal coordination by five N atoms at distances of 201(3) and 220.2(2) pm. The pyramids share all the edges in the basal plane to form layers parallel to (001) with their apices alternately pointing up and down. The Ba 2+ cations are integrated into these layers at the levels of the pyramidal apices. The structure can be interpreted as a stuffed PbFCl type. Ba 2 [NbN 3 ] is formed by the reaction of Ba 3 N 2 and NbN or of Ba and Nb at 1 000°C under N 2 . Isostructural to Ba 2 [TaN 3 ] it crystallizes in the monoclinic space group C2/c with a = 613.2(3), b = 1 176.8(3), c = 1 322.9(4) pm, β = 91.65(2)°, Z = 8. The nitrido niobate anions form chains of corner sharing NbN 4 tetrahedra with distances NbN between 188(1) and 199.9(9) pm.