Journal
INORGANIC CHEMISTRY
Volume 48, Issue 20, Pages 9904-9909Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic9014702
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Funding
- China 973 Program [2005CB724400]
- National Natural Science Foundation of China [10874054]
- National Foundation for Fostering Talents of basic Science [J0730311]
- NSAF of China [10676011]
- 2007 Cheung Kong Scholars Programme of China
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Using ab initio evolutionary methodology for crystal structure prediction, a twofold coordinated ground-state hexagonal structure (P6/mmm, 1 f.u./cell) with peculiar double N=N bonded N-2 units was uncovered for MN2 (M = OS, Ir, Ru, and Rh) compounds. This structure exhibits an unusual incompressibility along the c axis, higher than that of diamond. At much higher pressures, an eightfold coordinated tetragonal structure (P4/mbm, 2 f.u./cell) containing MN8 cuboids was unraveled and possesses also orientational ultra-incompressibility. A unified phase transition diagram for these nitrides was thus derived to reveal the intriguing chemistry of nitrogen at extreme conditions. Formation energy calculations demonstrate that the ground state phase is synthesizable at low pressure (similar to 40 GPa) while the eightfold phase can be achieved through the phase transformation via the marcasite structure.
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