Design of a Series of Metallic B x N x 1 with Tunable Mechanical Properties - Li et al. - Unknown - Unknown

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SupportingInformationDesignofaSeriesofMetallicBxNx+1withTunableMechanicalPropertiesBaozhongLi†,KunLuo†‡,JunyunChen†▽,ChenlongXie†,YufeiGao†‡,LiZhu†,QuanHuang⊥,MengdongMa†§*,YangZhang†‡*,ZhishengZhao†,JulongHe†*,andYongjunTian††CenterforHighPressureScience(CHiPS),StateKeyLaboratoryofMetastableMaterialsScienceandTechnology,YanshanUniversity,Qinhuangdao,066004,China‡KeyLaboratoryofMicrostructuralMaterialPhysicsofHebeiProvince,SchoolofScience,YanshanUniversity,Qinhuangdao066004,China§SchoolofMaterialsScienceandEngineering,SouthChinaUniversityofTechnology,Guangzhou510641,China⊥SchoolofMaterialsandChemicalEngineering,ZhongyuanUniversityofTechnology,Zhengzhou450007,China.▽SchoolofMechanicalEngineering,YanshanUniversity,Qinhuangdao,066004,ChinaCorrespondingAuthormamengdong@scut.edu.cn;zyang@ysu.edu.cn;hjl@ysu.edu.cnS1

1TableS1.Spacegroup,latticeparameter(Å),andatomicpositionoft-BN2,t-B2N3,t-B3N4,t-B4N5,t-B5N6,andt-B6N7.StructureSpacegroupLatticeparameter(Å)Atomicpositiont-BN2I4m2a=b=2.544,c=6.238B(2c)(0,0.5,0.25)N(4e)(0,0,0.1087)t-B2N3P4m2a=b=2.547,c=4.953B(2g)(0.5,0,0.3098)N(1d)(0,0,0.5)N(2f)(0.5,0.5,0.1383)t-B3N4I4m2a=b=2.551,c=13.531B(4f)(0,0.5,0.1133)B(2d)(0.5,0,0.25)N(4e)(0,0,0.0507)N(4e)(0.5,0.5,0.1829)t-B4N5P4m2a=b=2.553,c=8.577B(2g)(0.5,0,0.1787)B(2g)(0.5,0,0.6058)N(2e)(0,0,0.2885)N(2f)(0.5,0.5,0.0799)N(1c)(0.5,0.5,0.5)t-B5N6I4m2a=b=2.555,c=20.776B(4f)(0,0.5,0.0738)B(4f)(0,0.5,0.6627)B(2c)(0,0.5,0.25)N(4e)(0,0,0.033)N(4e)(0,0,0.2064)N(4e)(0,0,0.6191)t-B6N7P4m2a=b=2.556,c=12.199B(2g)(0.5,0,0.1256)B(2g)(0.5,0,0.4257)B(2g)(0,0.5,0.277)N(2e)(0,0,0.2028)N(2f)(0.5,0.5,0.0562)N(2f)(0.5,0.5,0.3515)N(1d)(0,0,0.5)S2

2FigureS1.Phonondispersioncurvesoft-BN2(a),t-B2N3(b),t-B3N4(c),t-B4N5(d),t-B5N6(e),andt-B6N7(f)atambientpressure.FigureS2.PDOSofsandporbitalforB1,N1,andN2atomsint-B6N7.S3

3FigureS3.Electronicorbitalsoft-B2N3(a),t-B3N4(b),t-B4N5(c)andt-B5N6(d).Thepartsinthepurpledashedboxesrepresentstheinsulatingblocks.FigureS4.SimulatedXRDoft-BN2,t-B2N3,t-B3N4,t-B4N5,t-B5N6,t-B6N7,andc-BN.TheX-raywavelengthweadoptedforsimulationis1.54Å.S4