Pressure-stabilized polymerization of nitrogen in alkaline-earth-metal strontium nitrides

Wei, Shuli; Lian, Lili; Liu, Yan; Li, Da; Liu, Zhao; Cui, Tian

doi:10.1039/c9cp05745e

Cited by 30 publications

(29 citation statements)

References 61 publications

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“…For example, a series of alkaline metal azides (MN 3 : M = Li, Na, K, Rb, and Cs) are reported at ambient or low-pressure conditions. − With increasing pressure, the N 6 ring is obtained in both alkaline metal (MN 3 : M = Li, Na, K, Rb, and Cs) − and alkaline earth metal (MN 3 : M = Mg and Ca) , polynitrides. As the stoichiometric ratio increased up to MN 4 , the armchair N-chain is obtained in alkaline earth metal (MN 4 : M = Be, Mg, Ca, and Sr) polynitrides. − The N 5 ring is obtained in both the alkaline metal (MN 5 : M = Li, Na, K, Rb, and Cs) − and alkaline earth metal (MN 5 : M = Ca and Sr) , polynitrides. On further increasing the stoichiometric ratio, layered polymeric nitrogen structures, the double N 5 ring, and the triple N 5 ring are obtained in K 2 N 16 , (BeN 10 and MgN 10 ), and (AlN 15 and GaN 15 ) polynitride structures, respectively.…”

Section: Introductionmentioning

confidence: 99%

Cobalt–Nitrogen Compounds at High Pressure

Liu

et al. 2021

Inorg. Chem.

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The high-pressure phase diagram of Co−N compounds is enriched by proposing five stable phases (Pnnm-Co 2 N, Pmn2 1 -Co 2 N, Pmna-CoN, Pnnm-CoN 2 , and P1̅ -CoN 4 ) and two metastable phases (P3̅ 1c-CoN 8 and P1̅ -CoN 10 ). A systematic study has been performed for revealing the novel polymeric nitrogen structure and the outstanding properties of predicted polynitrides, such as structural characterization, energy analysis, stability analysis, and electronic analysis. P3̅ 1c-CoN 8 with the novel layer-shaped Nstructure and P1̅ -CoN 10 with the novel band-shaped N-structure are first reported in this work. Moreover, P3̅ 1c-CoN 8 (6.14 kJ/g) and P1̅ -CoN 10 (5.18 kJ/g) with high energy density can be quenched down to ambient conditions. The proposed seven high-pressure phases are all metallic phases. A weak ionic bond interaction is observed between the Co and N atoms, while a strong N−N covalent bond interaction is observed in the Pnnm-CoN 2 , P1̅ -CoN 4 , P3̅ 1c-CoN 8 , and P1̅ -CoN 10 phases. The N atoms in the polynitrides hybridize in the sp 2 state, for which the hybrid orbitals are constructed by the σ bond or lone electronic pair. The charge transfer between the Co and N atoms plays an important role to the structural stability. Moreover, the vibrational analysis of P3̅ 1c-CoN 8 and P1̅ -CoN 10 phases is performed to guide the future experimental study.

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Section: Introductionmentioning

confidence: 99%

Cobalt–Nitrogen Compounds at High Pressure

Liu

et al. 2021

Inorg. Chem.

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“…For examples, the N 5 and N 6 ring polymeric structures are respectively found for the MN 5 (M = Li, Na, K, Rb, and Cs) − and MN 3 (M = Li, Na, K, Rb, Cs, Mg, Ca, and Ba) − metal nitride compounds. The chain-like polymeric structures are reported in the MN 4 (M = Be, Mg, Ca, Sr, and Ba) − alkaline-earth-metal nitride compounds. Increasing the ratio of nitrogen, a K 2 N 16 compound with a novel 2-D-layered polymeric structure is suggested in high-pressure structure prediction .…”

Section: Introductionmentioning

confidence: 99%

New Cadmium–Nitrogen Compounds at High Pressures

Niu

et al. 2021

Inorg. Chem.

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A systematic high-pressure study of the CdN x (x = 2, 3, 4, 5, and 6) system is performed by using the first-principles calculation method in combination with the particle swarm optimization algorithm. We proposed four stable high-pressure phases (P4mbm-CdN2, Cmmm-CdN4, I4̅2d-CdN4, and C2/c-CdN5) and one metastable high-pressure phase (C2/m-CdN6), for which the structural frames are composed of a diatomic quasi-molecule N2, standard armchair N-chain, S-type bent armchair N-chain, zigzag–antizigzag N-chain, and N14 network structure. Among them, the novel zigzag–antizigzag N-chain and N14 network structure are reported for the first time. More importantly, Cmmm-CdN4 and C2/m-CdN6 possess high stability under ambient conditions, which may be quenched to ambient conditions once they are synthesized at high-pressure conditions. The high decomposition energy barrier (1.14 eV) results in a high decomposition temperature (2500 K) of Cmmm-CdN4, while a low decomposition energy barrier (0.19 eV) results in a mild decomposition temperature (500 K) of C2/m-CdN6. The high energy density and outstanding explosive performance make Cmmm-CdN4, I4̅2d-CdN4, C2/c-CdN5, and C2/m-CdN6 potential high-energy materials. The electronic structure analyses show that these predicted high-pressure structures are all metallic phases, and the N–N and Cd–N bonds are the strong covalent and ionic bond interactions, respectively. The charge transfer from the Cd atom plays an important role in the stability of the proposed structures.

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“…For example, the N 6 ring is reported in MN 3 (M = Li, Na, K, Rb, Cs, Mg, Ca) 18–24 and MN 6 (M = Ba, W) 25,26 compounds. The N 5 ring is found in MN 5 (M = Li, Na, K, Rb, Cs, Ca, Sr, Ba, Cu, Ag), 22,24,25,27–33 MN 10 (M = Be, Mg, Ba, Zn) 25,34,35 and MN 15 (M = Al, Ga, Sc, Y) 36,37 compounds. The armchair N-chain is found in MN 4 (M = Be, Mg, Ca, Sr, Ba, Fe, Zn, Re, Ge), 23–25,31,38–42 MN 6 (M = Fe, Ca), 24,39 MN 8 (M = Fe) 39 and MN 10 (M = Hf) 43 compounds.…”

Section: Introductionmentioning

confidence: 99%

“…The N 5 ring is found in MN 5 (M = Li, Na, K, Rb, Cs, Ca, Sr, Ba, Cu, Ag), 22,24,25,27–33 MN 10 (M = Be, Mg, Ba, Zn) 25,34,35 and MN 15 (M = Al, Ga, Sc, Y) 36,37 compounds. The armchair N-chain is found in MN 4 (M = Be, Mg, Ca, Sr, Ba, Fe, Zn, Re, Ge), 23–25,31,38–42 MN 6 (M = Fe, Ca), 24,39 MN 8 (M = Fe) 39 and MN 10 (M = Hf) 43 compounds. The layered N-structure is found in BeN 4 , 44 GaN 5 , 45 BaN 6 25 and K 2 N 16 29 compounds.…”

Section: Introductionmentioning

confidence: 99%