3 years ago

Structural phase transition and bonding properties of high-pressure polymeric CaN3

Structural phase transition and bonding properties of high-pressure polymeric CaN3
Da Li, Pugeng Hou, Bo Wang, Yongmao Cai, Shuli Wei, Bao Liu, Lili Lian
Two new monoclinic P[1 with combining macron]-CaN3 and C2/m-CaN3 are predicted to become energetically stable under low pressure. For the first time, we identify one novel phase featuring charged "N6" chain in the P[1 with combining macron]-CaN3 structure.

Publisher URL: http://feeds.rsc.org/~r/rss/ra/~3/4CH7HaMCNhc/C7RA11260B

DOI: 2018/RA/C7RA11260B

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