Abstract
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, STEM‐HAADF, and the investigation of annealed samples. This revealed two polymorphs, which consist of dense networks of PN4 tetrahedra (degree of condensation κ=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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
