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Synthesis, Crystal Structure, and Chemical-Bonding Analysis of BaZn(NCN)2

1
Institute of Inorganic Chemistry, RWTH Aachen University, 52056 Aachen, Germany
2
Jülich-Aachen Research Alliance (JARA-HPC), RWTH Aachen University, 52056 Aachen, Germany
*
Author to whom correspondence should be addressed.
Inorganics 2018, 6(1), 1; https://doi.org/10.3390/inorganics6010001
Received: 1 December 2017 / Revised: 20 December 2017 / Accepted: 21 December 2017 / Published: 24 December 2017
(This article belongs to the Section Inorganic Solid-State Chemistry)
The ternary carbodiimide BaZn(NCN)2 was prepared by a solid-state metathesis reaction between BaF2, ZnF2, and Li2NCN in a 1:1:2 molar ratio, and its crystal structure was determined from Rietveld refinement of X-ray data. BaZn(NCN)2 represents the aristotype of the LiBa2Al(NCN)4 structure which is unique to carbodiimide/cyanamide chemistry and is well regarded as being constructed from ZnN4 tetrahedra, sharing edges and vertices through NCN2− units to form corrugated layers with Ba2+ in the interlayer voids. Structural anomalies in the shape of the cyanamide units are addressed via IR spectrometry and DFT calculations, which suggest the presence of slightly bent N=C=N2− carbodiimide units with C2v symmetry. Moreover, chemical-bonding analysis within the framework of crystal orbital Hamilton population (COHP) reveals striking similarities between the bonding interactions in BaZn(NCN)2 and SrZn(NCN)2 despite their contrasting crystal structures. BaZn(NCN)2 is only the second example of a ternary post-transition metal carbodiimide, and its realization paves the way for the preparation of analogues featuring divalent transition metals at the tetrahedral Zn2+ site. View Full-Text
Keywords: barium; zinc; carbodiimide; crystal structure; DFT; chemical bonding barium; zinc; carbodiimide; crystal structure; DFT; chemical bonding
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MDPI and ACS Style

Corkett, A.J.; Konze, P.M.; Dronskowski, R. Synthesis, Crystal Structure, and Chemical-Bonding Analysis of BaZn(NCN)2. Inorganics 2018, 6, 1.

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