Stabilization of hexazine rings in potassium polynitride at high pressure

doi:10.1038/s41557-022-00925-0

HFCAS OpenIR

	Stabilization of hexazine rings in potassium polynitride at high pressure
	Wang, Yu1 ; Bykov, Maxim 2,3; Chepkasov, Ilya 4; Samtsevich, Artem 4; Bykova, Elena 2; Zhang, Xiao 1; Jiang, Shu-qing 1; Greenberg, Eran 5,6; Chariton, Stella 5; Prakapenka, Vitali B.5; Oganov, Artem R.4; Goncharov, Alexander F.2
	2022-04-21
发表期刊	NATURE CHEMISTRY
ISSN	1755-4330
通讯作者	Goncharov, Alexander F.(agoncharov@carnegiescience.edu)
摘要	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-6(2-) hexazine dianions, stabilized in K2N6, from potassium azide (KN3) on laser heating in a diamond anvil cell at pressures above 45 GPa. The resulting K2N6, which exhibits a metallic lustre, remains metastable down to 20 GPa. Synchrotron X-ray diffraction and Raman spectroscopy were used to identify this material, through good agreement with the theoretically predicted structural, vibrational and electronic properties for K2N6. The N-6(2)-rings characterized here are likely to be present in other high-energy-density materials stabilized by pressure. Under 30 GPa, an unusual N-2(0.75-)-containing compound with the formula K-3(N-2)(4) was formed instead.
DOI	10.1038/s41557-022-00925-0
关键词[WOS]	X-RAY-DIFFRACTION ; CRYSTAL-STRUCTURE PREDICTION ; INITIO MOLECULAR-DYNAMICS ; ELASTIC BAND METHOD ; STRUCTURAL DIVERSITY ; PENTAZOLATE ANION ; N-6 RING ; NITROGEN ; CYCLO-N-5(-) ; CHEMISTRY
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[11504382] ; National Natural Science Foundation of China[21473211] ; National Natural Science Foundation of China[11674330] ; National Natural Science Foundation of China[51672279] ; National Natural Science Foundation of China[11874361] ; National Natural Science Foundation of China[11774354] ; National Natural Science Foundation of China[51727806] ; CASHIPS Director's Fund[YZJJ201705] ; Chinese Academy of Science[YZ201524] ; Chinese Academy of Science[YZJJ2020QN22] ; Science Challenge Project[TZ201601] ; Army Research Office[W911NF-19-2-0172] ; Russian Science Foundation[19-72-30043] ; National Science Foundation-Earth Sciences[EAR-1634415] ; NSF MRI Proposal[EAR-1531583] ; DOE Office of Science[DE-AC02-06CH11357]
项目资助者	National Natural Science Foundation of China ; CASHIPS Director's Fund ; Chinese Academy of Science ; Science Challenge Project ; Army Research Office ; Russian Science Foundation ; National Science Foundation-Earth Sciences ; NSF MRI Proposal ; DOE Office of Science
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000784692200002
出版者	NATURE PORTFOLIO
引用统计	被引频次：32[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/128496
专题	中国科学院合肥物质科学研究院
通讯作者	Goncharov, Alexander F.
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei, Peoples R China 2.Carnegie Inst Sci, Earth & Planets Lab, Washington, DC 20015 USA 3.Howard Univ, Dept Math, Washington, DC 20059 USA 4.Skolkovo Inst Sci & Technol, Skolkovo Innovat Ctr, Moscow, Russia 5.Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60637 USA 6.Appl Phys Div SNRC, Yavne, Israel
推荐引用方式 GB/T 7714	Wang, Yu,Bykov, Maxim,Chepkasov, Ilya,et al. Stabilization of hexazine rings in potassium polynitride at high pressure[J]. NATURE CHEMISTRY,2022.
APA	Wang, Yu.,Bykov, Maxim.,Chepkasov, Ilya.,Samtsevich, Artem.,Bykova, Elena.,...&Goncharov, Alexander F..(2022).Stabilization of hexazine rings in potassium polynitride at high pressure.NATURE CHEMISTRY.
MLA	Wang, Yu,et al."Stabilization of hexazine rings in potassium polynitride at high pressure".NATURE CHEMISTRY (2022).