Synthesis and High-pressure Studies of Strontium Diazenide by Synchrotron X-ray Diffraction and DFT Calculations

Overview

Journal RSC Adv

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2022 May 6

PMID 35519776

Authors

Yue Li

Huanpeng Bu

Qinglin Wang

Jiani Lin

Xiaoli Wang

Jianfu Li

Pinwen Zhu

Hongyang Zhu

Affiliations

Soon will be listed here.

Abstract

In this work, strontium diazenide (SrN) was synthesized using strontium azide as a starting material in a Walker-type module under high-pressure and high-temperature conditions. The synthesized SrN was further studied under high pressure up to 43.2 GPa using synchrotron X-ray diffraction to supplement the high-pressure exploration of alkaline earth diazenides. The SrN underwent a possible phase transition from a tetragonal structure into an orthorhombic structure at 12.0 GPa. SrN shows anisotropic compressibility due to the orientation of the diazenide anions. The bulk modulus of SrN is 132.4 (10.2) GPa, which is larger than that of Sr(N). The larger bulk modulus of SrN is attributed to the stronger covalent strength between Sr and N atoms in SrN, which is confirmed by our theoretical calculations.

References

Wang Y, Wang S, Zhang Y, Lv J, Chen Y, Zheng W . Ground-State Crystal Structure of Strontium Peroxide Predicted from First Principles. Inorg Chem. 2017; 56(13):7545-7549. DOI: 10.1021/acs.inorgchem.7b01073. View

Pust P, Schmidt P, Schnick W . A revolution in lighting. Nat Mater. 2015; 14(5):454-8. DOI: 10.1038/nmat4270. View

Maintz S, Deringer V, Tchougreeff A, Dronskowski R . LOBSTER: A tool to extract chemical bonding from plane-wave based DFT. J Comput Chem. 2016; 37(11):1030-5. PMC: 5067632. DOI: 10.1002/jcc.24300. View

Crowhurst J, Goncharov A, Sadigh B, Evans C, Morrall P, Ferreira J . Synthesis and characterization of the nitrides of platinum and iridium. Science. 2006; 311(5765):1275-8. DOI: 10.1126/science.1121813. View

Schneider S, Frankovsky R, Schnick W . High-pressure synthesis and characterization of the alkali diazenide Li2N2. Angew Chem Int Ed Engl. 2012; 51(8):1873-5. DOI: 10.1002/anie.201108252. View

Zhang J, Wang X, Yang K, Cheng Y, Zeng Z . The polymerization of nitrogen in LiN at high pressures. Sci Rep. 2018; 8(1):13144. PMC: 6120935. DOI: 10.1038/s41598-018-31355-z. View

Zhang C, Sun C, Hu B, Yu C, Lu M . Synthesis and characterization of the pentazolate anion cyclo-N5- in (N5)6(H3O)3(NH4)4Cl. Science. 2017; 355(6323):374-376. DOI: 10.1126/science.aah3840. View

Kresse , Furthmuller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186. DOI: 10.1103/physrevb.54.11169. View

Auffermann G, Prots Y, Kniep R . SrN and SrN(2): Diazenides by Synthesis under High N(2)-Pressure We thank Dr. D. Többens for support in carrying out the neutron diffraction experiments, the Hahn-Meitner-Institut for giving us access to their high-resolution powder diffractometer.... Angew Chem Int Ed Engl. 2001; 40(3):547-549. View

10.

Gregoryanz E, Sanloup C, Somayazulu M, Badro J, Fiquet G, Mao H . Synthesis and characterization of a binary noble metal nitride. Nat Mater. 2004; 3(5):294-7. DOI: 10.1038/nmat1115. View

11.

Schneider S, Frankovsky R, Schnick W . Synthesis of alkaline earth diazenides M(AE)N2 (M(AE) = Ca, Sr, Ba) by controlled thermal decomposition of azides under high pressure. Inorg Chem. 2012; 51(4):2366-73. DOI: 10.1021/ic2023677. View

12.

Christe K, Wilson W, Sheehy J, Boatz J . N : A Novel Homoleptic Polynitrogen Ion as a High Energy Density Material. Angew Chem Int Ed Engl. 2021; 38(13-14):2004-2009. DOI: 10.1002/(SICI)1521-3773(19990712)38:13/14<2004::AID-ANIE2004>3.0.CO;2-7. View

13.

Wessel M, Dronskowski R . A new phase in the binary iron nitrogen system?--The prediction of iron pernitride, FeN2. Chemistry. 2011; 17(9):2598-603. DOI: 10.1002/chem.201003143. View

14.

Eremets M, Hemley R, Mao Hk , Gregoryanz E . Semiconducting non-molecular nitrogen up to 240 GPa and its low-pressure stability. Nature. 2001; 411(6834):170-4. DOI: 10.1038/35075531. View

15.

Blochl . Projector augmented-wave method. Phys Rev B Condens Matter. 1994; 50(24):17953-17979. DOI: 10.1103/physrevb.50.17953. View

16.

Shen Y, Oganov A, Qian G, Zhang J, Dong H, Zhu Q . Novel lithium-nitrogen compounds at ambient and high pressures. Sci Rep. 2015; 5:14204. PMC: 4570992. DOI: 10.1038/srep14204. View

17.

Pust P, Weiler V, Hecht C, Tucks A, Wochnik A, Henss A . Narrow-band red-emitting Sr[LiAl₃N₄]:Eu²⁺ as a next-generation LED-phosphor material. Nat Mater. 2014; 13(9):891-6. DOI: 10.1038/nmat4012. View

18.

Kulkarni A, Schon J, Doll K, Jansen M . Structure prediction of binary pernitride MN2 compounds (M=Ca, Sr, Ba, La, and Ti). Chem Asian J. 2013; 8(4):743-54. DOI: 10.1002/asia.201200794. View

19.

Perdew , Burke , Ernzerhof . Generalized Gradient Approximation Made Simple. Phys Rev Lett. 1996; 77(18):3865-3868. DOI: 10.1103/PhysRevLett.77.3865. View

20.

Yu R, Zhan Q, De Jonghe L . Crystal structures of and displacive transitions in OsN2, IrN2, RuN2, and RhN2. Angew Chem Int Ed Engl. 2006; 46(7):1136-40. DOI: 10.1002/anie.200604151. View