Stabilization of hexazine rings in potassium polynitride at high pressure.
Journal
Nature chemistry
ISSN: 1755-4349
Titre abrégé: Nat Chem
Pays: England
ID NLM: 101499734
Informations de publication
Date de publication:
Jul 2022
Jul 2022
Historique:
received:
02
09
2020
accepted:
08
03
2022
pubmed:
23
4
2022
medline:
23
4
2022
entrez:
22
4
2022
Statut:
ppublish
Résumé
Polynitrogen molecules are attractive for high-energy-density materials due to energy stored in nitrogen-nitrogen bonds; however, it remains challenging to find energy-efficient synthetic routes and stabilization mechanisms for these compounds. Direct synthesis from molecular dinitrogen requires overcoming large activation barriers and the reaction products are prone to inherent inhomogeneity. Here we report the synthesis of planar N
Identifiants
pubmed: 35449217
doi: 10.1038/s41557-022-00925-0
pii: 10.1038/s41557-022-00925-0
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
794-800Informations de copyright
© 2022. The Author(s), under exclusive licence to Springer Nature Limited.
Références
Christe, K. O., Wilson, W. W., Sheehy, J. A. & Boatz, J. A. N
doi: 10.1002/(SICI)1521-3773(19990712)38:13/14<2004::AID-ANIE2004>3.0.CO;2-7
Lauderdale, W. J., Stanton, J. F. & Bartlett, R. J. Stability and energetics of metastable molecules: tetraazatetrahedrane (N
doi: 10.1021/j100182a029
Glukhovtsev, M. N., Jiao, H. & Schleyer, P. V. R. Besides N
pubmed: 11666896
doi: 10.1021/ic9606237
Hirshberg, B., Gerber, R. B. & Krylov, A. I. Calculations predict a stable molecular crystal of N
pubmed: 24345947
doi: 10.1038/nchem.1818
Zahariev, F., Hooper, J., Alavi, S., Zhang, F. & Woo, T. K. Low-pressure metastable phase of single-bonded polymeric nitrogen from a helical structure motif and first-principles calculations. Phys. Rev. B 75, 140101 (2007).
doi: 10.1103/PhysRevB.75.140101
Mailhiot, C., Yang, L. H. & McMahan, A. K. Polymeric nitrogen. Phys. Rev. B 46, 14419 (1992).
doi: 10.1103/PhysRevB.46.14419
Tobita, M. & Bartlett, R. J. Structure and stability of N
doi: 10.1021/jp003971+
Samartzis, P. C. & Wodtke, A. M. All-nitrogen chemistry: how far are we from N
doi: 10.1080/01442350600879319
Samartzis, P. C. & Wodtke, A. M. Casting a new light on azide photochemistry: photolytic production of cyclic-N
pubmed: 17612730
doi: 10.1039/b704782g
Eremets, M. I., Gavriliuk, A. G., Trojan, I. A., Dzivenko, D. A. & Boehler, R. Single-bonded cubic form of nitrogen. Nat. Mater. 3, 558–563 (2004).
pubmed: 15235595
doi: 10.1038/nmat1146
Wilson, K. J., Perera, S. A., Bartlett, R. J. & Watts, J. D. Stabilization of the pseudo-benzene N
doi: 10.1021/jp010783q
Wang, W. et al. High-pressure bonding mechanism of selenium nitrides. Inorganic Chemistry 58, 2397–2402 (2019).
pubmed: 30721035
doi: 10.1021/acs.inorgchem.8b02889
Zhang, S., Zhao, Z., Liu, L. & Yang, G. Pressure-induced stable BeN
doi: 10.1016/j.jpowsour.2017.08.086
Liu, Z. et al. Nitrogen-rich GaN
doi: 10.1016/j.physleta.2019.125859
Li, J., Sun, L., Wang, X., Zhu, H. & Miao, M. Simple route to metal cyclo-N
doi: 10.1021/acs.jpcc.8b08924
Zhang, Y. et al. Diverse ruthenium nitrides stabilized under pressure: a theoretical prediction. Sci. Rep. 6, 33506 (2016).
pubmed: 27627856
pmcid: 5024155
doi: 10.1038/srep33506
Straka, M. N
doi: 10.1016/S0009-2614(02)00665-6
Zhang, J., Oganov, A. R., Li, X. & Niu, H. Pressure-stabilized hafnium nitrides and their properties. Phys. Rev. B 95, 020103 (2017).
doi: 10.1103/PhysRevB.95.020103
Kvashnin, A. G., Oganov, A. R., Samtsevich, A. I. & Allahyari, Z. Computational Search for novel hard chromium-based materials. J. Phys. Chem. Lett. 8, 755–764 (2017).
pubmed: 28103665
doi: 10.1021/acs.jpclett.6b02821
Yu, S. et al. Emergence of novel polynitrogen molecule-like species, covalent chains, and layers in magnesium–nitrogen Mg
doi: 10.1021/acs.jpcc.7b00474
Huang, B. & Frapper, G. Barium–nitrogen phases under pressure: emergence of structural diversity and nitrogen-rich compounds. Chem. Mater. 30, 7623–7636 (2018).
doi: 10.1021/acs.chemmater.8b02907
Zhang, C., Sun, C., Hu, B., Yu, C. & Lu, M. Synthesis and characterization of the pentazolate anion cyclo-N
pubmed: 28126812
doi: 10.1126/science.aah3840
Xu, Y. et al. A series of energetic metal pentazolate hydrates. Nature 549, 78 (2017).
pubmed: 28847006
doi: 10.1038/nature23662
Xu, Y., Lin, Q., Wang, P. & Lu, M. Syntheses, crystal structures and properties of a series of 3D metal–inorganic frameworks containing pentazolate anion. Chem. Asian J. 13, 1669–1673 (2018).
pubmed: 29701898
doi: 10.1002/asia.201800476
Sun, C. et al. Synthesis of AgN
pubmed: 29593262
pmcid: 5871778
doi: 10.1038/s41467-018-03678-y
Zhang, W. et al. Stabilization of the pentazolate anion in a zeolitic architecture with Na
doi: 10.1002/anie.201710602
Yao, Y., Lin, Q., Zhou, X. & Lu, M. Recent research on the synthesis pentazolate anion cyclo-N
doi: 10.1016/j.fpc.2021.02.001
Christe, K. O. Polynitrogen chemistry enters the ring. Science 355, 351–351 (2017).
pubmed: 28126772
doi: 10.1126/science.aal5057
Wozniak, D. R. & Piercey, D. G. Review of the current synthesis and properties of energetic pentazolate and derivatives thereof. Engineering 6, 981–991 (2020).
doi: 10.1016/j.eng.2020.05.019
Ren, G. et al. Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N
doi: 10.1039/C8CC10024A
Bykov, M. et al. Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains. Nat Commun 9, 2756 (2018).
pubmed: 30013071
pmcid: 6048061
doi: 10.1038/s41467-018-05143-2
Laniel, D. et al. Synthesis of magnesium-nitrogen salts of polynitrogen anions. Nat. Commun. 10, 7 (2019).
doi: 10.1038/s41467-019-12530-w
Bykov, M. et al. High-pressure synthesis of Dirac materials: layered van der Waals bonded BeN
pubmed: 33988447
doi: 10.1103/PhysRevLett.126.175501
Bykov, M. et al. Stabilization of polynitrogen anions in tantalum–nitrogen compounds at high pressure. Angew. Chem. Int. Ed. 60, 9003–9008 (2021).
doi: 10.1002/anie.202100283
Bykov, M. et al. High-pressure synthesis of a nitrogen-rich inclusion compound ReN
doi: 10.1002/anie.201805152
Bykov, M. et al. High-pressure synthesis of metal–inorganic frameworks Hf
doi: 10.1002/anie.202002487
Salke, N. P. et al. Tungsten hexanitride with single-bonded armchairlike hexazine structure at high pressure. Phys. Rev. Lett. 126, 065702 (2021).
pubmed: 33635680
doi: 10.1103/PhysRevLett.126.065702
Wang, X., Li, J., Zhu, H., Chen, L. & Lin, H. Polymerization of nitrogen in cesium azide under modest pressure. J. Chem. Phys. 141, 044717 (2014).
pubmed: 25084947
doi: 10.1063/1.4891367
Peng, F., Yao, Y., Liu, H. & Ma, Y. Crystalline LiN
pubmed: 26266618
doi: 10.1021/acs.jpclett.5b00995
Shen, Y. et al. Novel lithium—nitrogen compounds at ambient and high pressures. Sci. Rep. 5, 14204 (2015).
pubmed: 26374272
pmcid: 4570992
doi: 10.1038/srep14204
Steele, B. A. & Oleynik, I. I. Sodium pentazolate: a nitrogen rich high energy density material. Chem. Phys. Lett. 643, 21–26 (2016).
doi: 10.1016/j.cplett.2015.11.008
Steele, B. A. & Oleynik, I. I. Novel potassium polynitrides at high pressures. J. Phys. Chem. A 121, 8955–8961 (2017).
pubmed: 29064702
doi: 10.1021/acs.jpca.7b08974
Xia, K. et al. Pressure-stabilized high-energy-density alkaline-earth-metal pentazolate salts. J. Phys. Chem. C 123, 10205–10211 (2019).
doi: 10.1021/acs.jpcc.8b12527
Zhang, J., Zeng, Z., Lin, H.-Q. & Li, Y.-L. Pressure-induced planar N
pubmed: 24619232
pmcid: 3950634
doi: 10.1038/srep04358
Steele, B. A. et al. High-pressure synthesis of a pentazolate salt. Chem. Mater. 29, 735–741 (2016).
doi: 10.1021/acs.chemmater.6b04538
Prasad, D. L. V. K., Ashcroft, N. W. & Hoffmann, R. Evolving structural diversity and metallicity in compressed lithium azide. J. Phys. Chem. C 117, 20838–20846 (2013).
doi: 10.1021/jp405905k
Li, J. et al. Pressure-induced polymerization of nitrogen in potassium azides. EPL https://doi.org/10.1209/0295-5075/104/16005 (2013).
Wang, X. et al. Polymerization of nitrogen in lithium azide. J. Chem. Phys. https://doi.org/10.1063/1.4826636 (2013).
Zhang, M., Yan, H., Wei, Q., Wang, H. & Wu, Z. Novel high-pressure phase with pseudo-benzene “N
Zhang, M. et al. Structural and electronic properties of sodium azide at high pressure: a first principles study. Solid State Commun. 161, 13–18 (2013).
doi: 10.1016/j.ssc.2013.01.032
Yu, H. et al. Polymerization of nitrogen in ammonium azide at high pressures. J. Phys. Chem. C 119, 25268–25272 (2015).
doi: 10.1021/acs.jpcc.5b08595
Zhang, M., Yan, H., Wei, Q. & Liu, H. A new high-pressure polymeric nitrogen phase in potassium azide. RSC Adv. 5, 11825–11830 (2015).
doi: 10.1039/C4RA15699D
Laniel, D., Weck, G., Gaiffe, G., Garbarino, G. & Loubeyre, P. High-pressure synthesized lithium pentazolate compound metastable under ambient conditions. J. Phys. Chem. Lett. 9, 1600–1604 (2018).
pubmed: 29533665
doi: 10.1021/acs.jpclett.8b00540
Laniel, D., Weck, G. & Loubeyre, P. Direct reaction of nitrogen and lithium up to 75 GPa: synthesis of the Li
pubmed: 30137975
doi: 10.1021/acs.inorgchem.8b01325
Bykov, M. et al. Stabilization of pentazolate anions in the high-pressure compounds Na
pubmed: 33913993
doi: 10.1039/D1DT00722J
Eremets, M. I. et al. Polymerization of nitrogen in sodium azide. J. Chem. Phys. 120, 10618–10623 (2004).
pubmed: 15268087
doi: 10.1063/1.1718250
Medvedev, S. A. et al. Phase stability of lithium azide at pressures up to 60 GPa. J. Phys. Condens. Matter https://doi.org/10.1088/0953-8984/21/19/195404 (2009).
Zhu, H. et al. Pressure-induced series of phase transitions in sodium azide. J. Appl. Phys. https://doi.org/10.1063/1.4776235 (2013).
Ji, C. et al. Pressure-induced phase transition in potassium azide up to 55 GPa. J. Appl. Phys. 111, 112613 (2012).
doi: 10.1063/1.4726212
Ji, C. et al. High pressure X-ray diffraction study of potassium azide. J. Phys. Chem. Solids 72, 736–739 (2011).
doi: 10.1016/j.jpcs.2011.03.005
Holtgrewe, N., Lobanov, S. S., Mahmood, M. F. & Goncharov, A. F. Photochemistry within compressed sodium azide. J. Phys. Chem. C 120, 28176–28185 (2016).
doi: 10.1021/acs.jpcc.6b09103
Bykov, M. et al. Dinitrogen as a universal electron acceptor in solid-state chemistry: an example of uncommon metallic compounds Na
pubmed: 33000943
doi: 10.1021/acs.inorgchem.0c01863
Hou, D. et al. Phase transition and structure of silver azide at high pressure. J. Appl. Phys. 110, 023524 (2011).
doi: 10.1063/1.3610501
Tomasino, D., Kim, M., Smith, J. & Yoo, C.-S. Pressure-induced symmetry-lowering transition in dense nitrogen to layered polymeric nitrogen (LP-N) with colossal Raman intensity. Phys. Rev. Lett. 113, 205502 (2014).
pubmed: 25432047
doi: 10.1103/PhysRevLett.113.205502
Olijnyk, H. High pressure X-ray diffraction studies on solid N
doi: 10.1063/1.459236
Kantor, I. et al. BX90: a new diamond anvil cell design for X-ray diffraction and optical measurements. Rev. Sci. Instrum. 83, 125102 (2012).
pubmed: 23278021
doi: 10.1063/1.4768541
Boehler, R. New diamond cell for single-crystal X-ray diffraction. Rev. Sci. Instrum. 77, 115103 (2006).
doi: 10.1063/1.2372734
Prakapenka, V. B. et al. Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium. High Pressure Res. 28, 225–235 (2008).
doi: 10.1080/08957950802050718
Cheng, P. et al. Polymorphism of polymeric nitrogen at high pressures. J. Chem. Phys. 152, 244502 (2020).
pubmed: 32610991
doi: 10.1063/5.0007453
Goncharov, A. F. et al. Backbone NxH compounds at high pressures. J. Chem. Phys. https://doi.org/10.1063/1.4922051 (2015).
Holtgrewe, N., Greenberg, E., Prescher, C., Prakapenka, V. B. & Goncharov, A. F. Advanced integrated optical spectroscopy system for diamond anvil cell studies at GSECARS. High Pressure Res. 39, 457–470 (2019).
doi: 10.1080/08957959.2019.1647536
Sheldrick, G. M. SHELXT— integrated space-group and crystal-structure determination. Acta Crystallogr. A 71, 3–8 (2015).
doi: 10.1107/S2053273314026370
Sheldrick, G. Crystal structure refinement with SHELXL. Acta Crystallogr. C 71, 3–8 (2015).
doi: 10.1107/S2053229614024218
Prescher, C. & Prakapenka, V. B. DIOPTAS: a program for reduction of two-dimensional X-ray diffraction data and data exploration. High Pressure Res. 35, 223–230 (2015).
doi: 10.1080/08957959.2015.1059835
Václav, P., Michal, D. & Lukáš, P. Crystallographic computing system JANA2006: general features. Zeit. Kristallogr. 229, 345–352 (2014).
Kresse, G. & Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).
doi: 10.1103/PhysRevB.54.11169
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).
pubmed: 10062328
doi: 10.1103/PhysRevLett.77.3865
Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scr. Mater. 108, 1 (2015).
doi: 10.1016/j.scriptamat.2015.07.021
Ganose, A. M., Jackson, A. J. & Scanlton, D. O. SUMO: command-line tools for plotting and analysis of periodic ab initio calculations. J. Open Source Softw. 3, 717 (2018).
doi: 10.21105/joss.00717
Therrien, F., Graf, P. & Stevanović, V. Matching crystal structures atom-to-atom. J. Chem. Phys. 152, 074106 (2020).
pubmed: 32087638
doi: 10.1063/1.5131527
Stevanović, V. et al. Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis. Phys. Rev. Mater. 2, 033802 (2018).
doi: 10.1103/PhysRevMaterials.2.033802
Hart, G. L. W. & Forcade, R. W. Algorithm for generating derivative structures. Phys. Rev. B 77, 224115 (2008).
doi: 10.1103/PhysRevB.77.224115
Qian, G.-R. et al. Variable cell nudged elastic band method for studying solid–solid structural phase transitions. Comput. Phys. Commun. 184, 2111–2118 (2013).
doi: 10.1016/j.cpc.2013.04.004
Oganov, A. R. & Glass, C. W. Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys. https://doi.org/10.1063/1.2210932 (2006).
Oganov, A. R., Lyakhov, A. O. & Valle, M. How evolutionary crystal structure prediction works—and why. Acc. Chem. Res. 44, 227–237 (2011).
pubmed: 21361336
doi: 10.1021/ar1001318
Oganov, A. R., Ma, Y., Lyakhov, A. O., Valle, M. & Gatti, C. Evolutionary crystal structure prediction as a method for the discovery of minerals and materials. Rev. Mineralogy Geochem. 71, 271–298 (2010).
doi: 10.2138/rmg.2010.71.13
Henkelman, G., Uberuaga, B. P. & Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901–9904 (2000).
doi: 10.1063/1.1329672
Hohenberg, P. & Kohn, W. Inhomogeneous electron gas. Phys. Rev. 136, B864–B871 (1964).
doi: 10.1103/PhysRev.136.B864
Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965).
doi: 10.1103/PhysRev.140.A1133
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).
doi: 10.1103/PhysRevB.50.17953
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
doi: 10.1103/PhysRevB.59.1758
Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558–561 (1993).
doi: 10.1103/PhysRevB.47.558
Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251–14269 (1994).
doi: 10.1103/PhysRevB.49.14251
Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976).
doi: 10.1103/PhysRevB.13.5188
Samtsevich, A. Details of Theoretical Calculations of the Transition Pathways Between the Candidate Structures (FigShare, 2022); https://doi.org/10.6084/m9.figshare.19236573
Chepkasov, I. Details of Theoretical Calculations of the Electronic and Phonon Band Structure of Novel High-Pressure K
Bykov, M. Synchrotron Dataset of laser-heated KN3 at ~50 GPa (FigShare, 2022); https://doi.org/10.6084/m9.figshare.19228086.v1