Single-bonded nitrogen chain and porous nitrogen layer <i>via</i> Ce–N compounds

Ding, Chi; Yuan, Jianan; Huang, Tianheng; Wang, Yunlong; Sun, J.

doi:10.1039/d2ma01012g

Mater. Adv.

2023

DOI: 10.1039/d2ma01012g

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Single-bonded nitrogen chain and porous nitrogen layer via Ce–N compounds

Chi Ding

Jianan Yuan

Tianheng Huang

et al.

Abstract: Cerium ions can exist in the form of trivalent or tetravalent such as in Ce2O3 and CeO2, respectively. Therefore, it might provide different chemical environments for stabilizing novel polymeric nitrogen...

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Cited by 4 publications

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Three stable nitrogen-rich Ce-N compounds predicted from first-principles calculations at high pressure

Gao,

Wei,

Liu

et al. 2024

Physics Letters A

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Three stable nitrogen-rich Ce-N compounds predicted from first-principles calculations at high pressure

Gao,

Wei,

Liu

et al. 2024

Physics Letters A

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Purely single-bonded spiral nitrogen chains stabilized by trivalent lanthanum ions

Ding,

Yuan,

Han

et al. 2023

The Journal of Chemical Physics

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Inspired by the single-bonded nitrogen chains stabilized by tetravalent cerium, pentavalent tantalum, and hexavalent tungsten atoms, we explored the possibility of single-bonded nitrogen polymorphs stabilized by trivalent lanthanum ions. To achieve this, we utilized the crystal structure search method on the phase diagram of binary La–N compounds. We identified three novel thermodynamically stable phases, the C2/c LaN3, P-1 LaN4, and P-1 LaN8. Among them, the C2/c phase with infinite helical poly-N6 chains becomes thermodynamically stable above 50 GPa. Each nitrogen atom in the poly-N6 chain acquires one extra electron, and the spiral chain is purely single-bonded. The C2/c phase has an indirect band gap of ∼1.6 eV at 60 GPa. Notably, the band gap exhibits non-monotonic behavior, decreases first and then increases with increasing pressure. This abnormal behavior is attributed to the significant bonding of two La–N bonds at around 35 GPa. Phonon spectrum calculations and AIMD simulations have confirmed that the C2/c phase can be quenched to ambient conditions with slight distortion, and it exhibits excellent detonation properties. Additionally, we also discovered armchair-like nitrogen chains in LaN4 and the armchair and zigzag-like mixed nitrogen chains in LaN8. These results provide valuable insights into the electronic and bonding properties of nitrides under high pressure and may have important implications for the design and development of novel functional materials.

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Exotic compounds of monovalent calcium synthesized at high pressure

Kong,

Shi,

Oganov

et al. 2024

Matter and Radiation at Extremes

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It is well known that atoms of the same element in different valence states show very different chemical behaviors. Calcium is a typical divalent metal, sharing or losing both of its valence electrons when forming compounds. Attempts have been made to synthesize compounds of monovalent calcium ions for decades, but with very little success (e.g., in clusters). Pressure can result in substantial changes in the properties of atoms and chemical bonding, creating an extensive variety of unique materials with special valence states. In this study, using the ab initio evolutionary algorithm USPEX, we search for stable calcium–chlorine (Ca–Cl) system compounds at pressures up to 100 GPa. Besides the expected compound CaCl2, we predict three new compounds with monovalent Ca to be stable at high pressures, namely, CaCl, Ca5Cl6, and Ca3Cl4. According to our calculations, CaCl is stable at pressures above 18 GPa and is predicted to undergo a transition from nonmagnetic Fm-3m-CaCl to ferromagnetic Pm-3m-CaCl at 40 GPa. Ca5Cl6 and Ca3Cl4 are stable at pressures above 37 and 73 GPa, with space groups P-1 and R-3, respectively. Following these predictions, we successfully synthesized Pm-3m-CaCl in laser-heated diamond anvil cell experiments. The emergence of the unusual valence state at high pressures reveals exciting opportunities for creating entirely new materials in sufficiently large quantities for a variety of potential applications.

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Single-bonded nitrogen chain and porous nitrogen layer via Ce–N compounds

Abstract: Cerium ions can exist in the form of trivalent or tetravalent such as in Ce2O3 and CeO2, respectively. Therefore, it might provide different chemical environments for stabilizing novel polymeric nitrogen...

Cited by 4 publications

References 84 publications

Three stable nitrogen-rich Ce-N compounds predicted from first-principles calculations at high pressure

Three stable nitrogen-rich Ce-N compounds predicted from first-principles calculations at high pressure

Purely single-bonded spiral nitrogen chains stabilized by trivalent lanthanum ions

Exotic compounds of monovalent calcium synthesized at high pressure

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