Crystal Structures of CaB 3 N 3 at High Pressures

Zhang, Miao; Guo, Yanan; Zhu, Li; Feng, Xiaolei; Redfern, Simon A. T.; Chen, Jiuhua; Liu, Hanyu; Tse, John S.

doi:10.1021/acs.inorgchem.7b00904

Title: Crystal Structures of CaB ₃ N ₃ at High Pressures

Journal Article · Fri Jun 09 00:00:00 EDT 2017 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.7b00904· OSTI ID:1408572

Zhang, Miao ^[1];

^[2]; Zhu, Li ^[3]; Feng, Xiaolei ^[4];

^[5]; Chen, Jiuhua ^[6];

^[3]; Tse, John S. ^[7]

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 High Pressure Science and Technology Advanced Research, Changchun 130015, China, Center for the Study of Matter at Extreme Conditions, Florida International University, Miami, Florida 33199, United States
Center for High Pressure Science and Technology Advanced Research, Changchun 130015, China, State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China, 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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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree); Jilin Univ., Changchun (China)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001057

OSTI ID:: 1408572

Alternate ID(s):: OSTI ID: 1470648; OSTI ID: 1508317

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Vol. 56 Journal Issue: 13; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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