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

• DOI: 10.1039/c7ra11260b
• Publication Date: 2018-01-23T14:13:51Z
• Authors: Pugeng Hou; Lili Lian; Yongmao Cai; Bao Liu; Bo Wang; Shuli Wei; Da Li
• Keywords: Monoclinic crystal system

Two new monoclinic <italic>P</italic>1̄-CaN₃ and <italic>C</italic>2/<italic>m</italic>-CaN₃ are predicted to become energetically stable under low pressure. For the first time, we identify one novel phase featuring charged “N₆” chain in structure.