TiP4N8 was obtained from the binary nitrides
TiN and P3N5 upon addition of NH4F as a mineralizer at
8 GPa and 1400 °C. An intricate interplay of disorder
and polymorphism was elucidated by in situ temperature-
dependent single-crystal X-ray diffraction, STEMHAADF,
and the investigation of annealed samples.
This revealed two polymorphs, which consist of dense
networks of PN4 tetrahedra (degree of condensation k=
0.5) and either augmented triangular TiN7 prisms or
triangular TiN6 prisms for α- and β-TiP4N8, respectively.
The structures of TiP4N8 exhibit body-centered tetragonal
(bct) framework topology. DFT calculations confirm
the measured band gaps of α- and β-TiP4N8 (1.6–1.8 eV)
and predict the thermochemistry of the polymorphs in
agreement with the experiments.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:86857 |
| Date | 16 August 2023 |
| Creators | Eisenburger, Lucien, Weippert, Valentin, Paulmann, Carsten, Johrendt, Dirk, Oeckler, Oliver, Schnick, Wolfgang |
| Publisher | Wiley-VCH |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | e202202014, 10.1002/anie.202202014 |
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