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Inorg Chem. 2017 Jul 3;56(13):7449-7453. doi: 10.1021/acs.inorgchem.7b00904. Epub 2017 Jun 9.

Crystal Structures of CaB3N3 at High Pressures.

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College of Physics, Beihua University , Jilin 132013, China.
Center for High Pressure Science and Technology Advanced Research , Changchun 130015, China.
State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University , Changchun 130012, China.
Geophysical Laboratory, Carnegie Institution of Washington , Washington, D.C. 20015, United States.
State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
Department of Earth Sciences, University of Cambridge , Downing Street, Cambridge CB2 3EQ, United Kingdom.
Center for High Pressure Science and Technology Advanced Research , 1690 Cailun Road, Pudong, Shanghai 201203, China.
Center for the Study of Matter at Extreme Conditions, Florida International University , Miami, Florida 33199, United States.
Department of Physics and Engineering Physics, University of Saskatchewan , Saskatoon, Saskatchewan S7N 5E2, Canada.


Using global structure searches, we have explored the structural stability of CaB3N3, a compound analogous to CaC6, under pressure. There are two high-pressure phases with space groups R3c and Amm2 that were found to be stable between 29 and 42 GPa, and above 42 GPa, respectively. The two phases show different structural frameworks, analogous to graphitic CaC6. Phonon calculations confirm that both structures are also dynamically stable at high pressures. The electronic structure calculations show that the R3c phase is a semiconductor with a band gap of 2.21 eV and that the Amm2 phase is a semimetal. These findings help advance our understanding of the Ca-B-N ternary system.

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