Matter and Radiation at Extremes, Volume. 7, Issue 3, 038401(2022)
A novel square planar N42− ring with aromaticity in BeN4
[1] R.Academy, R.Boehler, D. A.Dzivenko, M. I.Eremets, A. G.Gavriliuk, I. A.Trojan. Single-bonded cubic form of nitrogen. Nat. Mater., 3, 558-563(2004).
[2] M.Kim, J.Smith, D.Tomasino, C. S.Yoo. Pressure-induced symmetry-lowering transition in dense nitrogen to layered polymeric nitrogen (LP-N) with colossal Raman intensity. Phys. Rev. Lett., 113, 205502(2014).
[3] G.Geneste, D.Laniel, P.Loubeyre, M.Mezouar, G.Weck. Hexagonal layered polymeric nitrogen phase synthesized near 250 GPa. Phys. Rev. Lett., 122, 066001(2019).
[4] A. A.Adeleke, H.Gou, C.Ji, B.Li, W.Liu, H. K.Mao, W. L.Mao, Y.Meng, V. B.Prakapenka, G.Shen, J. S.Smith, B.Wan, L.Yang, Y.Yao. Nitrogen in black phosphorus structure. Sci. Adv., 6, eaba9206(2020).
[5] X.Peng, B.Wei, Q.Wei, H.Yan, M.Zhang, C.Zhao. New stable structures of HeN3 predicted using first-principles calculations. J. Alloys Compd., 800, 505-511(2019).
[6] K.Bao, T.Cui, D.Duan, D.Li, B.Liu, Z.Liu, F.Tian, W.Wang, S.Wei, H.Yu. Bonding properties of aluminum nitride at high pressure. Inorg. Chem., 56, 7494-7500(2017).
[7] T.Cui, D.Duan, D.Li, Y.Liu, Z.Liu, F.Tian, S.Wei. Nitrogen-rich GaN5 and GaN6 as high energy density materials with modest synthesis condition. Phys. Lett. A, 383, 125859(2019).
[8] I. I.Oleynik, B. A.Steele. Novel potassium polynitrides at high pressures. J. Phys. Chem. A, 121, 8955-8961(2017).
[9] H.Liu, Q.Wei, H.Yan, M.Zhang. A new high-pressure polymeric nitrogen phase in potassium azide. RSC Adv., 5, 11825-11830(2015).
[10] H.Dong, A. R.Oganov, G.Qian, Y.Shen, J.Zhang, Z.Zhou, Q.Zhu. Novel lithium-nitrogen compounds at ambient and high pressures. Sci. Rep., 5, 14204(2015).
[11] Y.Cai, P.Hou, D.Li, L.Lian, B.Liu, B.Wang, S.Wei. Structural phase transition and bonding properties of high-pressure polymeric CaN3. RSC Adv., 8, 4314-4320(2018).
[12] I. I.Oleynik, B. A.Steele, A. S.Williams. Novel rubidium poly-nitrogen materials at high pressure. J. Chem. Phys., 147, 234701(2017).
[13] T.Cui, D.Duan, D.Li, X.Li, B.Liu, Z.Liu, F.Tian, S.Wei. Alkaline-earth metal (Mg) polynitrides at high pressure as possible high-energy materials. Phys. Chem. Chem. Phys., 19, 9246-9252(2017).
[14] J.Lv, Y.Ma, Y.Wang, L.Zhang. Materials discovery at high pressures. Nat. Rev. Mater., 2, 17005(2017).
[15] T.Cui, D.Duan, D.Li, Y.Liu, F.Tian, H.Wang, W.Wang, H.Yu. High-pressure bonding mechanism of selenium nitrides. Inorg. Chem., 58, 2397-2402(2019).
[16] Y.Ma, F.Peng, H.Wang, Y.Wang, Y.Zhang. Stable xenon nitride at high pressures. Phys. Rev. B, 92, 094104(2015).
[17] G.Frapper, B.Huang. Barium–nitrogen phases under pressure: Emergence of structural diversity and nitrogen-rich compounds. Chem. Mater., 30, 7623-7636(2018).
[18] S.Guo, Q.Jiang, J.Li, J.Lin, X.Wang, H.Zhu, Z.Zhu. Stable zigzag and tripodal all-nitrogen anion N44− in BeN2. AIP Adv., 9, 055116(2019).
[19] H.Liu, Y.Ma, F.Peng, Y.Yao. Crystalline LiN5 predicted from first-principles as a possible high-energy material. J. Phys. Chem. Lett., 6, 2363-2366(2015).
[20] P. J.Brothers, W.Henderson, L. C.Perera, P. G.Plieger, O.Raymond. Advances in beryllium coordination chemistry. Coord. Chem. Rev., 352, 264-290(2017).
[21] R.Frankovsky, G. M.Friederichs, M.Mangstl, J.Schmedt auf der Günne, S. B.Schneider, W.Schnick. Electronic and ionic conductivity in alkaline earth diazenides MAEN2 (MAE = Ca, Sr, Ba) and in Li2N2. Chem. Mater., 25, 4149-4155(2013).
[22] R.Frankovsky, S. B.Schneider, W.Schnick. Synthesis of alkaline earth diazenides MAEN2 (MAE = Ca, Sr, Ba) by controlled thermal decomposition of azides under high pressure. Inorg. Chem., 51, 2366-2373(2012).
[23] G.Frapper, B.Huang, A. R.Oganov, S.Yu, Q.Zeng, L.Zhang. Emergence of novel polynitrogen molecule-like species, covalent chains, and layers in magnesium-nitrogen Mg
[24] Y.Han, H.Liu, F.Peng, Y.Yao. Exotic stable cesium polynitrides at high pressure. Sci. Rep., 5, 16902(2015).
[25] L.Chen, Z.Hu, J.Li, X.Wang, N.Xu, H.Zhu. Layered polymeric nitrogen in RbN3 at high pressures. Sci. Rep., 5, 16677(2015).
[26] L.Chen, J.Li, H.Lin, X.Wang, H.Zhu. Polymerization of nitrogen in cesium azide under modest pressure. J. Chem. Phys., 141, 044717(2014).
[27] J.Botana, L.Chen, T.Cui, J.Li, H.Liu, M.Miao, X.Wang, M.Zhang, H.Zhu. Polymerization of nitrogen in lithium azide. J. Chem. Phys., 139, 164710(2013).
[28] X.Feng, J.Hao, W.Lei, Y.Li, D.Liu, H.Liu, Y.Ma, S. A. T.Redfern. Route to high-energy density polymeric nitrogen
[29] L.Liu, G.Yang, S.Zhang, Z.Zhao. Pressure-induced stable BeN4 as a high-energy density material. J. Power Sources, 365, 155-161(2017).
[30] T.Gao, H.Liu, A.Majumdar, F.Peng, Y.Yao, S.Zhu. Stable calcium nitrides at ambient and high pressures. Inorg. Chem., 55, 7550-7555(2016).
[31] J.Li, J.Lin, D.Peng, Q.Wang, X.Wang, H.Zhu. Stable nitrogen-rich scandium nitrides and their bonding features under ambient conditions. Phys. Chem. Chem. Phys., 23, 6863-6870(2021).
[32] M. A.Aslam, Z. J.Ding. Prediction of thermodynamically stable compounds of the Sc–N system under high pressure. ACS Omega, 3, 11477-11485(2018).
[33] L.-P.Ding, X.-F.Huang, C.Lu, P.Shao, F.-H.Zhang. Prediction of molybdenum nitride from first-principle calculations: Crystal structures, electronic properties, and hardness. J. Phys. Chem. C, 122, 21039-21046(2018).
[34] T.-T.Bai, H.-Y.Yan, Y.-Q.Yuan, G.-T.Zhang, Y.-R.Zhao, B.-B.Zheng. First-principles investigations of the structure and physical properties for new TcN crystal structure. Mol. Phys., 114, 1952-1959(2016).
[35] B.Wei, Q.Wei, H.Yan, M.Zhang, C.Zhao. High-pressure phases and pressure-induced phase transition of MoN6 and ReN6. Phys. Lett. A, 383, 2429-2435(2019).
[36] X.Cai, Y.Chen, H.Wang, H.Wang, H.Wang. Novel triadius-like N4 specie of iron nitride compounds under high pressure. Sci. Rep., 8, 10670(2018).
[37] P.Chen, F.Gao, N.Gong, H.Gou, H.Liu, T.Shen, R.Tian, B.Wan, L.Wu, Y.Yao. Prediction of stable iron nitrides at ambient and high pressures with progressive formation of new polynitrogen species. Chem. Mater., 30, 8476-8485(2018).
[38] M.Hasegawa, T.Kikegawa, S.Muto, K.Niwa, K.Soda, K.Suzuki, K.Tatsumi. Discovery of the last remaining binary platinum-group pernitride RuN2. Chem. - Eur. J., 20, 13885-13888(2014).
[39] E.Gregoryanz, R. J.Hemley, H. K.Mao, C.Sanloup, S.Scandolo, A. F.Young. Synthesis of novel transition metal nitrides IrN2 and OsN2. Phys. Rev. Lett., 96, 155501(2006).
[40] D.Dzivenko, M.Eremets, M.Hasegawa, K.Niwa, R.Riedel, K.Suzuki, I.Troyan. High pressure synthesis of marcasite-type rhodium pernitride. Inorg. Chem., 53, 697-699(2014).
[41] J. C.Crowhurst, C. L.Evans, J. L.Ferreira, A. F.Goncharov, P. G.Morrall, A. J.Nelson, B.Sadigh. Synthesis and characterization of the nitrides of platinum and iridium. Science, 311, 1275-1278(2006).
[42] J.Li, M.Miao, L.Sun, X.Wang, H.Zhu. Simple route to metal
[43] R.Dinnebier, M.Jansen, C. L.Schmidt, U.Wedig. Crystal structure and chemical bonding of the high-temperature phase of AgN3. Inorg. Chem., 46, 907-916(2007).
[44] P. R.Briddon, M. R. C.Hunt, S.Krishnamurthy, M.Montalti, M. J.Shaw, L.?iller, K.Svensson, M. G.Wardle. Nitrogen ion irradiation of Au(110): Photoemission spectroscopy and possible crystal structures of gold nitride. Phys. Rev. B, 70, 045414(2004).
[45] G.Jiang, T.Song, X. W.Sun, J. H.Tian, T.Wang. Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures. J. Phys. Chem. Solids, 110, 70-75(2017).
[46] S.Guo, J.Li, J.Lin, Q.Wang, X.Wang, H.Wu, H.Zhu. High-pressure stable phases in mercury azide. Comput. Mater. Sci., 169, 109147(2019).
[47] J. C.Crowhurst, I. I.Oleynik, V. B.Prakapenka, E.Stavrou, B. A.Steele, J. M.Zaug. High-pressure synthesis of a pentazolate salt. Chem. Mater., 29, 735-741(2017).
[48] G.Gaiffe, G.Garbarino, D.Laniel, P.Loubeyre, G.Weck. High-pressure synthesized lithium pentazolate compound metastable under ambient conditions. J. Phys. Chem. Lett., 9, 1600-1604(2018).
[49] I. A.Abrikosov, G.Aprilis, M.Bykov, E.Bykova, I.Chuvashova, N.Dubrovinskaia, L.Dubrovinsky, K.Glazyrin, E.Koemets, I.Kupenko, H. P.Liermann, C.McCammon, M.Mezouar, A. V.Ponomareva, V.Prakapenka, F.Tasnádi. Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains. Nat. Commun., 9, 2756(2018).
[50] J.Binns, P.Dalladay-Simpson, M.-E.Donnelly, E.Gregoryanz, A.Hermann, R. T.Howie, M.Pe?a-Alvarez, M.Wang. Direct reaction between copper and nitrogen at high pressures and temperatures. J. Phys. Chem. Lett., 10, 1109-1114(2019).
[51] A. I.Abrikosov, I. A.Abrikosov, T.Bin Masood, M.Bykov, S.Chariton, N.Dubrovinskaia, L.Dubrovinsky, T.Fedotenko, K.Glazyrin, A. F.Goncharov, M.Hanfland, I.Hotz, M. I.Katsnelson, D.Laniel, M. F.Mahmood, A. V.Ponomareva, V. B.Prakapenka, A. N.Rudenko, J. S.Smith, F.Tasnádi. High-pressure synthesis of Dirac materials: Layered van der Waals bonded BeN4 polymorph. Phys. Rev. Lett., 126, 175501(2021).
[52] K.Bao, T.Cui, D.Duan, D.Li, B.Liu, Z.Liu, F.Tian, W.Wang, S.Wei. A novel polymerization of nitrogen in beryllium tetranitride at high pressure. J. Phys. Chem. C, 121, 9766-9772(2017).
[53] J.Lv, Y.Ma, Y.Wang, L.Zhu. CALYPSO: A method for crystal structure prediction. Comput. Phys. Commun., 183, 2063-2070(2012).
[54] J.Lv, Y.Ma, Y.Wang, L.Zhu. Crystal structure prediction via particle-swarm optimization. Phys. Rev. B, 82, 094116(2010).
[55] K.Burke, M.Ernzerhof, J. P.Perdew. Generalized gradient approximation made simple. Phys. Rev. Lett., 77, 3865-3868(1996).
[56] H. J.Monkhorst, J. D.Pack. ‘Special points for Brillouin-zone integrations’—A reply. Phys. Rev. B, 16, 1748-1749(1977).
[57] J.Furthmüller, G.Kresse. Efficient iterative schemes for
[58] P. E.Bl?chl. Projector augmented-wave method. Phys. Rev. B, 50, 17953-17979(1994).
[59] Y.Kawazoe, Z. Q.Li, K.Parlinski. First-principles determination of the soft mode in cubic ZrO2. Phys. Rev. Lett., 78, 4063-4066(1997).
[60] F.Oba, I.Tanaka, A.Togo. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B, 78, 134106(2008).
[61] S.Nosé. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys., 81, 511-519(1984).
[62] W. G.Hoover. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A, 31, 1695-1697(1985).
[63] R.Hill. Related content the elastic behaviour of a crystalline aggregate. Proc. Phys. Soc., London, Sect. A, 65, 349-354(1952).
[64] Y.Chang, Q.Zhang. Prediction of detonation pressure and velocity of explosives with micrometer aluminum powders. Cent. Eur. J. Energ. Mater., 9, 77-86(2012).
[65] J. E.Ablard, M. J.Kamlet. Chemistry of detonations. II. Buffered equilibria. J. Chem. Phys., 48, 36-42(1968).
[66] V. L.Deringer, R.Dronskowski, S.Maintz, A. L.Tchougréeff. LOBSTER: A tool to extract chemical bonding from plane-wave based DFT. J. Comput. Chem., 37, 1030-1035(2016).
[67] G.Henkelman, E.Sanville, W.Tang. A grid-based Bader analysis algorithm without lattice bias. J. Phys.: Condens. Matter, 21, 084204(2009).
[68] A. I.Boldyrev, B. D.Dunnington, T. R.Galeev, J. R.Schmidt. Solid state adaptive natural density partitioning: A tool for deciphering multi-center bonding in periodic systems. Phys. Chem. Chem. Phys., 15, 5022(2013).
[69] G. A.Olah, G.Rasul, G. K.Surya Prakash. N62+ and N42+ dications and their N12 and N10 azido derivatives: DFT/GIAO-MP2 theoretical studies. J. Am. Chem. Soc., 123, 3308-3310(2001).
[70] L. P.Cheng, Q. S.Li. Aromaticity of square planar N42− in the M2N4 (M = Li, Na, K, Rb, or Cs) species. J. Phys. Chem. A, 107, 2882-2889(2003).
[71] L. P.Cheng, Q. S.Li. N4 ring as a square planar ligand in novel MN4 species. J. Phys. Chem. A, 109, 3182-3186(2005).
[72] H. M.Buck, R. A. J.Janssen, G.van Zandwijk. 6π aromaticity in four-membered rings. J. Am. Chem. Soc., 112, 4155-4164(1990).
[73] L. P.Cheng, Q. S.Li. Theoretical study of nitrogen-rich BeN4 compounds. J. Phys. Chem. A, 108, 665-670(2004).
[74] X. F.Hao, X. J.Liu, J.Meng, Z. J.Wu, H. P.Xiang, E. J.Zhao. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys. Rev. B, 76, 054115(2007).
[75] M.Avalos Borja, M.Moreno Armenta, A.Reyes-Serrato.
[76] R. J.Needs, C. J.Pickard. High-pressure phases of nitrogen. Phys. Rev. Lett., 102, 125702(2009).
[77] C.Dickinson, M. J.Kamlet. Chemistry of detonations. III. Evaluation of the simplified calculational method for Chapman-Jouguet detonation pressures on the basis of available experimental information. J. Chem. Phys., 48, 43(1968).
[78] X.Li, H.Niu, A. R.Oganov, J.Zhang. Pressure-stabilized hafnium nitrides and their properties. Phys. Rev. B, 95, 020103(R)(2017).
[79] J. P.Agrawal. High Energy Materials: Propellants, Explosives and Pyritechnics(2010).
[80] G. T.Furukawa, M. L.Reilly. Heat capacity and thermodynamic properties of α-beryllium nitride, Be3N2, from 20 to 315 K. J. Res. Natl. Bur. Stand., Sect. A, 74A, 617-629(1970).
[81] T. B.Douglas, W. H.Payne. Measured enthalpy and derived thermodynamic properties of alpha beryllium nitride, Be3N2, from 273 to 1200 K. J. Res. Natl. Bur. Stand., Sect. A, 73A, 471-477(1969).
[82] G. E.Gurr, D.Hall, G. A.Jeffrey. Zur kenntnis des systems Be3N-Si3N4. V. A refinement of the crystal structure of β-beryllium nitride. Z. Anorg. Allg. Chem., 369, 108-112(1969).
[83] S.Chariton, N.Dubrovinskaia, L.Dubrovinsky, T.Fedotenko, D.Laniel, V.Milman, A.Pakhomova, V.Prakapenka, B.Winkler. High-pressure polymeric nitrogen allotrope with the black phosphorus structure. Phys. Rev. Lett., 124, 216001(2020).
[84] N. J.English, M.Li, C.Lin, X.Liu, H.-K.Mao, J. S.Smith, J. S.Tse, B.Wang, W.Yang, X.Yong. Temperature-dependent kinetic pathways featuring distinctive thermal-activation mechanisms in structural evolution of ice VII. Proc. Natl. Acad. Sci. U. S. A., 117, 15437-15442(2020).
[85] H.Dong, S.Li, X.Li, C.Lin, X.Liu, J. S.Smith, J. S.Tse, B.Wang, D.Yang, W.Yang. Temperature- and rate-dependent pathways in formation of metastable silicon phases under rapid decompression. Phys. Rev. Lett., 125, 155702(2020).
Get Citation
Copy Citation Text
Jiani Lin, Fangxu Wang, Qi Rui, Jianfu Li, Qinglin Wang, Xiaoli Wang. A novel square planar N42− ring with aromaticity in BeN4[J]. Matter and Radiation at Extremes, 2022, 7(3): 038401
Category:
Received: Jan. 10, 2022
Accepted: Mar. 13, 2022
Published Online: Jan. 11, 2023
The Author Email: