Journal
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Volume -, Issue 11, Pages 1886-1891Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.201500009
Keywords
High-pressure chemistry; Phosphorus; Copper; Nitrides; Density functional calculations
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Funding
- Deutsche Forschungsgemeinschaft (DFG) [SCHN 377/13]
- Fonds der Chemischen Industrie (FCI)
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CuPN2 was successfully synthesized from Cu3N and P3N5 at 5 GPa and 1000 degrees C by employing the Walker-type multianvil technique. Its crystal structure was elucidated from powder X-ray diffraction data. CuPN2 is isostructural to LiPN2 and NaPN2 [tetragonal I (4) over bar 2d, no. 122, a = 4.5029(2) angstrom, c = 7.6157(2) angstrom, V = 154.42(1) angstrom(3), R-p = 1.303, wR(p) = 1.741] with a structure that can be derived from both chalcopyrite and zincblende type. The electronic structure of CuPN2 was investigated by means of DFT calculations. CuPN2 is an indirect semiconductor with a bandgap of 1.67 eV.
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