Boron Phosphorus Nitride at Extremes : PN₆ Octahedra in the High-Pressure Polymorph β-BP₃N₆

Title data

Vogel, Sebastian ; Bykov, Maxim ; Bykova, Elena ; Wendl, Sebastian ; Kloß, Simon D. ; Pakhomova, Anna S. ; Chariton, Stella ; Koemets, Egor ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid ; Schnick, Wolfgang:
Boron Phosphorus Nitride at Extremes : PN₆ Octahedra in the High-Pressure Polymorph β-BP₃N₆.
In: Angewandte Chemie International Edition. Vol. 58 (2019) Issue 27 . - pp. 9060-9063.
ISSN 1521-3773
DOI: https://doi.org/10.1002/anie.201902845

Project information

Abstract in another language

The high-pressure behavior of non-metal nitrides is of special interest for inorganic and theoretical chemistry as well as materials science, as these compounds feature intriguing elastic properties. The double nitride α-BP3N6 was investigated by in situ single-crystal X-ray diffraction (XRD) upon cold compression to a maximum pressure of about 42 GPa, and its isothermal bulk modulus at ambient conditions was determined to be 146(6) GPa. At maximum pressure the sample was laser-heated, which resulted in the formation of an unprecedented high-pressure polymorph, β-BP3N6. Its structure was elucidated by single-crystal XRD, and can be described as a decoration of a distorted hexagonal close packing of N with B in tetrahedral and P in octahedral voids. Hence, β-BP3N6 is the first nitride to contain PN6 octahedra, representing the much sought-after proof of principle for sixfold N-coordinated P that has been predicted for numerous high-pressure phases of nitrides.