KBa_2(PO_3)_5: Properties and Comparison with Isostructural Polyphosphate Compounds
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摘要
A noncentrosymmetric polyphosphate compound, KBa_2(PO_3)_5, 1 was prepared and characterized. It features 1D [PO_3]_∞ chains of condensed [PO_4]~(3-) tetrahedral units. The polycrystalline sample of 1 exhibits second harmonic generation(SHG) response, demonstrating that the activity of the title compound is about 0.6 times that of KDP that is comparable to the isostructural RbBa_2(PO_3)_5(2) and KPb_2(PO_3)_5(3). Additionally, powder X-ray diffraction(PXRD), thermal analysis, IR spectroscopy, UV-Vis-near-IR diffuse reflectance spectroscopy, and theoretical calculations have been also studied, and the structure and property comparison among this type of polyphosphates are summarized.
A noncentrosymmetric polyphosphate compound, KBa_2(PO_3)_5, 1 was prepared and characterized. It features 1D [PO_3]_∞ chains of condensed [PO_4]~(3-) tetrahedral units. The polycrystalline sample of 1 exhibits second harmonic generation(SHG) response, demonstrating that the activity of the title compound is about 0.6 times that of KDP that is comparable to the isostructural RbBa_2(PO_3)_5(2) and KPb_2(PO_3)_5(3). Additionally, powder X-ray diffraction(PXRD), thermal analysis, IR spectroscopy, UV-Vis-near-IR diffuse reflectance spectroscopy, and theoretical calculations have been also studied, and the structure and property comparison among this type of polyphosphates are summarized.
A noncentrosymmetric polyphosphate compound, KBa_2(PO_3)_5, 1 was prepared and characterized. It features 1D [PO_3]_∞ chains of condensed [PO_4]~(3-) tetrahedral units. The polycrystalline sample of 1 exhibits second harmonic generation(SHG) response, demonstrating that the activity of the title compound is about 0.6 times that of KDP that is comparable to the isostructural RbBa_2(PO_3)_5(2) and KPb_2(PO_3)_5(3). Additionally, powder X-ray diffraction(PXRD), thermal analysis, IR spectroscopy, UV-Vis-near-IR diffuse reflectance spectroscopy, and theoretical calculations have been also studied, and the structure and property comparison among this type of polyphosphates are summarized.
引文
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(21)Yu,H.;Young,J.;Wu,H.;Zhang,W.;Rondinelli,J.M.;Halasyamani,P.S.Electronic,crystal chemistry,and nonlinear optical property relationships in the dugganite A3B3CD2O14 family.J.Am.Chem.Soc.2016,138,4984-4989.
(22)Yu,H.;Zhang,W.;Young,J.;Rondinelli,J.M.;Halasyamani,P.S.Bidenticity enhanced second harmonic generation from Pb-chelation in Pb3Mg3Te P2O14.J.Am.Chem.Soc.2016,138,88-91.
(23)Li,L.;Han,S.;Lei,B.H.;Wang,Y.;Li,H.;Yang,Z.;Pan,S.Three new phosphates with isolated P2O7 units:noncentrosymmetric Cs2Ba3(P2O7)2and centrosymmetric Cs2Ba P2O7 and Li Cs Ba P2O7.Dalton Trans.2016,45,3936-3942.
(24)Zhao,S.G.;Gong,P.F.;Luo,S.Y.;Bai,L.;Lin,Z.S.;Tang,Y.Y.;Zhou,Y.L.;Hong,M.C.;Luo,J.H.Tailored synthesis of a nonlinear optical phosphate with a short absorption edge.Angew.Chem.,Int.Ed.2015,54,4217-4221.
(25)Shi,Y.J.;Wang,Y.;Pan,S.L.;Yang,Z.H.;Dong,X.Y.;Wu,H.P.;Zhang,M.;Cao,J.;Zhou,Z.X.Synthesis,crystal structures and optical properties of two congruent-melting isotypic diphosphates:Li M3P2O7(M=Na,K).J.Solid State Chem.2013,197,128-133.
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(27)Shan,P.;Sun,T.;Liu,H.;Liu,S.;Chen,S.;Liu,X.;Kong,Y.;Xu,J.Growth,properties,and theoretical analysis of KBa2(PO3)5 single crystal.Cryst.Growth Des.2016,16,5588-5592.
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(31)Kresse,G.;Joubert,D.From ultrasoft pseudo potentials to the projector augmented-wave method.Phys.Rev.B 1999,59,1758-1775.
(32)Blochl,P.E.Projector augmented-wave method.Phys.Rev.B 1994,50,17953-17979.
(33)Jouini,A.;Ferid,M.;Ayadi,M.T.Equilibrium diagram of KPO3-Y(PO3)3 system,chemical preparation and characterization of KY(PO3)4.Thermochimica Acta 2003,400,199-204.
(2)Meng,J.Q.;Liu,G.D.;Zhang,W.T.;Zhao,L.;Liu,H.Y.;Jia,X.W.;Mu,D.X.;Liu,S.Y.;Dong,X.L.;Zhang,J.;Lu,W.;Wang,G.L.;Zhou,Y.;Zhu,Y.;Wang,X.Y.;Xu,Z.Y.;Chen,C.T.;Zhou,X.J.Coexistence of Fermi arcs and Fermi pockets in a high-Tc copper oxide superconductor.Nature 2009,462,335-338.
(3)Burland,D.M.Optical nonlinearities in chemistry:introduction.Chem.Rev.1994,94,1-2.
(4)Ok,K.M.;Chi,E.O.;Halasyamani,P.S.Bulk characterization methods for non-centrosymmetric materials:second harmonic generation,piezoelectricity,pyroelectricity,and ferroelectricity.Chem.Soc.Rev.2006,35,710-717.
(5)Chen,C.T.;Wu,B.C.;Jiang,A.D.;You,G.M.A new-type ultraviolet SHG crystal-β-Ba B2O4.Sci.Sin.Ser.B 1985,28,235-243.
(6)Chen,C.T.;Wu,Y.C.;Jiang,A.D.;You,G.M.;Li,R.K.;Lin,S.J.New nonlinear-optical crystal:Li B3O5.J.Opt.Soc.Am.B 1989,6,616-621.
(7)Liu,Y.S.;Dentz,D.;Belt,R.High-average-power intracavity second-harmonic generation using KTi OPO4 in an acousto-optically Q-switched Nd:YAG laser oscillator at 5 k Hz.Opt.Lett.1983,9,76-78.
(8)Bera,T.K.;Jang,J.I.;Ketterson,J.B.;Kanatzidis,M.G.Strong second harmonic generation from the tantalum thioarsenates A3Ta2As S11(A=Kand Rb).J.Am.Chem.Soc.2009,131,75-77.
(9)Chen,C.T.;Wang,Y.B.;Wu,B.C.;Wu,K.C.;Zeng,W.L.;Yu,L.H.Design and synthesis of an ultraviolet-transparent nonlinear-optical crystal Sr2Be2B2O7.Nature 1995,373,322-324.
(10)Mori,Y.;Kuroda,I.;Nakajima,S.;Sasaki,T.;Nakai,S.New nonlinear optical crystal:cesium lithium borate.Appl.Phys.Lett.1995,67,1818-1820.
(11)Lin,J.;Lee,M.H.;Liu,Z.P.;Chen,C.T.;Pickard,C.J.Mechanism for linear and nonlinear optical effects in beta-Ba B2O4 crystals.Phys.Rev.B:Condens.Matter Mater.Phys.1999,60,13380-13389.
(12)Chen,C.T.;Wang,G.L.;Wang,X.Y.;Xu,Z.Y.Deep-UV nonlinear optical crystal KBe2BO3F2 discovery,growth,optical properties and applications.Appl.Phys.B:Lasers Opt.2009,97,9-25.
(13)Wang,S.C.;Ye,N.Na2Cs Be6B5O15:an alkaline beryllium borate as a deep-UV nonlinear optical crystal.J.Am.Chem.Soc.2011,133,11458-11461.
(14)Yang,Y.;Pan,S.;Hou,X.;Wang,C.;Poeppelmeier,K.R.;Chen,Z.;Wu,H.;Zhou,Z.A congruently melting deep UV nonlinear optical material:Li3Cs2B5O10.J.Mater.Chem.2011,21,2890-2894.
(15)Zhao,S.G.;Gong,P.F.;Bai,L.;Xu,X.;Zhang,S.Q.;Sun,Z.H.;Lin,Z.S.;Hong,M.C.;Chen,C.T.;Luo,J.H.Beryllium-free Li4Sr(BO3)2 for deep-ultraviolet nonlinear optical applications.Nat.Commun.2014,5,4019.
(16)Yu,P.;Wu,L.M.;Zhou,L.J.;Chen,L.Deep-ultraviolet nonlinear optical crystals:Ba3P3O10X(X=Cl,Br).J.Am.Chem.Soc.2014,136,480-487.
(17)Zhao,S.G.;Gong,P.F.;Luo,S.Y.;Bai,L.;Lin,Z.S.;Ji,C.M.;Chen,T.L.;Hong,M.C.;Luo,J.H.Deep-ultraviolet transparent phosphates Rb Ba2(PO3)5 and Rb2Ba3(P2O7)2 show nonlinear optical activity from condensation of[PO4]3-units.J.Am.Chem.Soc.2014,136,8560-8563.
(18)Li,L.;Wang,Y.;Lei,B.H.;Han,S.J.;Yang,Z.H.;Poeppelmeier,K.R.;Pan,S.L.A new deep-ultraviolet transparent orthophosphate Li Cs2PO4with large second harmonic generation response.J.Am.Chem.Soc.2016,138,9101-9104.
(19)Shen,Y.G.;Yang,Y.;Zhao,S.G.;Zhao,B.Q.;Lin,Z.S.;Ji,C.M.;Li,L.N.;Fu,P.;Hong,M.C.;Luo,J.H.Deep-ultraviolet transparent Cs2Li PO4 exhibits an unprecedented second harmonic generation.Chem.Mater.2016,28,7110-7116.
(20)Abudoureheman,M.;Han,S.;Lei,B.H.;Yang,Z.;Longa,X.;Pan,S.L.KPb2(PO3)5:a novel nonlinear optical lead polyphosphate with short deep-UV cutoff edge.J.Mater.Chem.C 2016,4,10630-10637.
(21)Yu,H.;Young,J.;Wu,H.;Zhang,W.;Rondinelli,J.M.;Halasyamani,P.S.Electronic,crystal chemistry,and nonlinear optical property relationships in the dugganite A3B3CD2O14 family.J.Am.Chem.Soc.2016,138,4984-4989.
(22)Yu,H.;Zhang,W.;Young,J.;Rondinelli,J.M.;Halasyamani,P.S.Bidenticity enhanced second harmonic generation from Pb-chelation in Pb3Mg3Te P2O14.J.Am.Chem.Soc.2016,138,88-91.
(23)Li,L.;Han,S.;Lei,B.H.;Wang,Y.;Li,H.;Yang,Z.;Pan,S.Three new phosphates with isolated P2O7 units:noncentrosymmetric Cs2Ba3(P2O7)2and centrosymmetric Cs2Ba P2O7 and Li Cs Ba P2O7.Dalton Trans.2016,45,3936-3942.
(24)Zhao,S.G.;Gong,P.F.;Luo,S.Y.;Bai,L.;Lin,Z.S.;Tang,Y.Y.;Zhou,Y.L.;Hong,M.C.;Luo,J.H.Tailored synthesis of a nonlinear optical phosphate with a short absorption edge.Angew.Chem.,Int.Ed.2015,54,4217-4221.
(25)Shi,Y.J.;Wang,Y.;Pan,S.L.;Yang,Z.H.;Dong,X.Y.;Wu,H.P.;Zhang,M.;Cao,J.;Zhou,Z.X.Synthesis,crystal structures and optical properties of two congruent-melting isotypic diphosphates:Li M3P2O7(M=Na,K).J.Solid State Chem.2013,197,128-133.
(26)Martin,P.C.;Tordjmax,I.;Durif,A.Structure crystalline du polyphosphate de baryum-potassium,Ba2K(PO3)5.Zeitschrift fur Kristallographie,Bd.1975,141,403-411.
(27)Shan,P.;Sun,T.;Liu,H.;Liu,S.;Chen,S.;Liu,X.;Kong,Y.;Xu,J.Growth,properties,and theoretical analysis of KBa2(PO3)5 single crystal.Cryst.Growth Des.2016,16,5588-5592.
(28)Kortum,G.Reflectance Spectroscopy.Springer-Verlag,New York 1969.
(29)Kurtz,S.K.;Perry,T.T.A powder technique for the evaluation of nonlinear optical materials.J.Appl.Phys.1968,39,3798-3813.
(30)Kresse,G.;Furthmuller,J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Phys.Rev.B 1996,54,11169-11186.
(31)Kresse,G.;Joubert,D.From ultrasoft pseudo potentials to the projector augmented-wave method.Phys.Rev.B 1999,59,1758-1775.
(32)Blochl,P.E.Projector augmented-wave method.Phys.Rev.B 1994,50,17953-17979.
(33)Jouini,A.;Ferid,M.;Ayadi,M.T.Equilibrium diagram of KPO3-Y(PO3)3 system,chemical preparation and characterization of KY(PO3)4.Thermochimica Acta 2003,400,199-204.