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

Here, using global structure searches, we have explored the structural stability of CaB 3N 3, a compound analogous to CaC 6, 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 CaC 6. 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.
Authors:
 [1] ; ORCiD logo [2] ;  [3] ;  [2] ; ORCiD logo [4] ;  [5] ; ORCiD logo [3] ;  [6]
  1. Center for High Pressure Science and Technology Advanced Research, Changchun (China); Beihua Univ., Jilin (China)
  2. Jilin Univ., Changchun (China)
  3. Carnegie Inst. of Washington, Washington, DC (United States)
  4. Univ. of Cambridge (United Kingdom); Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
  5. Center for High Pressure Science and Technology Advanced Research, Changchun (China); Florida Intl Univ., Miami, FL (United States)
  6. Jilin Univ., Changchun (China); Center for High Pressure Science and Technology Advanced Research, Changchun (China); Univ. of Saskatchewan, Saskatoon, SK (Canada)
Publication Date:
Grant/Contract Number:
SC0001057; SC-0001057
Type:
Published Article
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 13; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Research Org:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); solar (photovoltaic); phonons; thermoelectric; energy storage (including batteries and capacitors); hydrogen and fuel cells; superconductivity; charge transport; mesostructured materials; materials and chemistry by design; synthesis (novel materials)
OSTI Identifier:
1408572
Alternate Identifier(s):
OSTI ID: 1470648

Zhang, Miao, Guo, Yanan, Zhu, Li, Feng, Xiaolei, Redfern, Simon A. T., Chen, Jiuhua, Liu, Hanyu, and Tse, John S.. Crystal Structures of CaB3N3 at High Pressures. United States: N. p., Web. doi:10.1021/acs.inorgchem.7b00904.
Zhang, Miao, Guo, Yanan, Zhu, Li, Feng, Xiaolei, Redfern, Simon A. T., Chen, Jiuhua, Liu, Hanyu, & Tse, John S.. Crystal Structures of CaB3N3 at High Pressures. United States. doi:10.1021/acs.inorgchem.7b00904.
Zhang, Miao, Guo, Yanan, Zhu, Li, Feng, Xiaolei, Redfern, Simon A. T., Chen, Jiuhua, Liu, Hanyu, and Tse, John S.. 2017. "Crystal Structures of CaB3N3 at High Pressures". United States. doi:10.1021/acs.inorgchem.7b00904.
@article{osti_1408572,
title = {Crystal Structures of CaB3N3 at High Pressures},
author = {Zhang, Miao and Guo, Yanan and Zhu, Li and Feng, Xiaolei and Redfern, Simon A. T. and Chen, Jiuhua and Liu, Hanyu and Tse, John S.},
abstractNote = {Here, 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.},
doi = {10.1021/acs.inorgchem.7b00904},
journal = {Inorganic Chemistry},
number = 13,
volume = 56,
place = {United States},
year = {2017},
month = {6}
}