Ba_4M(CO_3)_2(BO_3)_2(M=Ba,Sr):在开放体系下通过高温溶液法合成两种硼酸-碳酸盐（英文）
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摘要
本文中,我们成功合成了两种复合的硼酸-碳酸盐Ba_4M(CO_3)_2(BO_3)_2(M=Ba, Sr).这是第一例在开放体系下合成的硼酸-碳酸盐.它们的结构由单晶X射线衍射确定,结晶在相同的Pnma空间群.它们的晶体结构是由BaO_8多面体(SrO_8多面体)、孤立的BO_3和CO_3三角形组成的三维网络结构.详细的结构分析表明,共生长的[Ba_3(BO_3)_2]/[Ba_2Sr(BO_3)_2]和[BaCO_3]层是有利于这两种硼酸-碳酸盐的合成的.此外,还研究了它们的合成、光谱性质和热行为.
Two borate-carbonates Ba_4M(CO_3)_2(BO_3)_2(M =Ba, Sr) have been successfully synthesized in the open air representing the first examples of borate-carbnate complex.Their structures were determined by single crystal X-ray diffraction and they both crystallize in same space group, Pnma.Their structures feature a Ba/Sr-based three dimensional framework composed of the BaO_8 polyhedra(the SrO_8 polyhedra), isolated BO_3 and CO_3 triangles. Detailed structure analysis shows that the intergrowth of [Ba_3(BO_3)_2]/[Ba_2Sr(BO_3)_2] and [BaCO_3] layers favors the formation of these two borate-carbonates. In addition, their syntheses, spectroscopic properties and thermal behaviors were investigated.
Two borate-carbonates Ba_4M(CO_3)_2(BO_3)_2(M =Ba, Sr) have been successfully synthesized in the open air representing the first examples of borate-carbnate complex.Their structures were determined by single crystal X-ray diffraction and they both crystallize in same space group, Pnma.Their structures feature a Ba/Sr-based three dimensional framework composed of the BaO_8 polyhedra(the SrO_8 polyhedra), isolated BO_3 and CO_3 triangles. Detailed structure analysis shows that the intergrowth of [Ba_3(BO_3)_2]/[Ba_2Sr(BO_3)_2] and [BaCO_3] layers favors the formation of these two borate-carbonates. In addition, their syntheses, spectroscopic properties and thermal behaviors were investigated.
引文
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4 Wang Z,He C,Tang Z,et al.Crystal structure and superconductivity at about 30 K in ACa2Fe4As4F2(A=Rb,Cs).Sci China Mater,2017,60:83-89
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11 Gao W,Wang Y,Li G,et al.Synthesis and structure of an aluminum borate chloride consisting of 12-membered borate rings and aluminate clusters.Inorg Chem,2008,47:7080-7082
12 Mutailipu M,Zhang M,Wu H,et al.Ba3Mg3(BO3)3F3polymorphs with reversible phase transition and high performances as ultraviolet nonlinear optical materials.Nat Commun,2018,9:3089-3098
13 Kang L,Lin Z,Qin J,et al.Two novel nonlinear optical carbonates in the deep-ultraviolet region:KBeCO3F and RbAlCO3F2.Sci Rep,2013,3:1366-1371
14 Wang S,Ye N.Na2CsBe6B5O15:an alkaline beryllium borate as a deep-UV nonlinear optical crystal.J Am Chem Soc,2011,133:11458-11461
15 Kong F,Huang SP,Sun ZM,et al.Se2(B2O7):a new type of secondorder NLO material.J Am Chem Soc,2006,128:7750-7751
16 Li L,Li G,Wang Y,et al.Bismuth borates:one-dimensional borate chains and nonlinear optical properties.Chem Mater,2005,17:4174-4180
17 Xia Z,Poeppelmeier KR.Chemistry-inspired adaptable framework structures.Acc Chem Res,2017,50:1222-1230
18 Ok KM,Chi EO,Halasyamani PS.Bulk characterization methods for non-centrosymmetric materials:second-harmonic generation,piezoelectricity,pyroelectricity,and ferroelectricity.Chem Soc Rev,2006,35:710-717
19 Li RK,Ma Y.Chemical engineering of a birefringent crystal transparent in the deep UV range.CrystEngComm,2012,14:5421-5424
20 Solntsev VP,Tsvetkov EG,Gets VA,et al.Growth ofα-BaB2O4single crystals from melts at various compositions:comparison of optical properties.J Cryst Growth,2002,236:290-296
21 Luo M,Song Y,Liang F,et al.Pb2BO3Br:a novel nonlinear optical lead borate bromine with a KBBF-type structure exhibiting strong nonlinear optical response.Inorg Chem Front,2018,5:916-921
22 Tran TT,Yu H,Rondinelli JM,et al.Deep ultraviolet nonlinear optical materials.Chem Mater,2016,28:5238-5258
23 Ewald B,Huang YX,Kniep R.Structural chemistry of borophosphates,metalloborophosphates,and related compounds.Z Anorg Allg Chem,2007,633:1517-1540
24 Yaghoobnejad Asl H,Morris R,Tran TT,et al.A cubic noncentrosymmetric mixed-valence iron borophosphate-phosphite.Cryst Growth Des,2016,16:1187-1194
25 Yu H,Zhang W,Young J,et al.Design and synthesis of the beryllium-free deep-ultraviolet nonlinear optical material Ba3(ZnB5-O10)PO4.Adv Mater,2015,27:7380-7385
26 Boy I,Stowasser F,Sch?fer G,et al.NaZn(H2O)2[BP2O8]?H2O:a novel open-framework borophosphate and its reversible dehydration to microporous sodium zincoborophosphate Na[ZnBP2O8]?H2O with CZP topology.Chem-Eur J,2001,7:834-839
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28 Kong F,Jiang HL,Hu T,et al.CsB3GeO7and K2B2Ge3O10:explorations of new second-order nonlinear optical materials in the borogermanate systems.Inorg Chem,2008,47:10611-10617
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30 Wang Y,Zhang B,Yang Z,et al.Cation-tuned synthesis of fluorooxoborates:towards optimal deep-ultraviolet nonlinear optical materials.Angew Chem Int Ed,2018,57:2150-2154
31 Mutailipu M,Zhang M,Zhang B,et al.SrB5O7F3functionalized with[B5O9F3]6-chromophores:accelerating the rational design of deep-ultraviolet nonlinear optical materials.Angew Chem Int Ed,2018,57:6095-6099
32 Shi G,Wang Y,Zhang F,et al.Finding the next deep-ultraviolet nonlinear optical material:NH4B4O6F.J Am Chem Soc,2017,139:10645-10648
33 Wang X,Wang Y,Zhang B,et al.CsB4O6F:a congruent-melting deep-ultraviolet nonlinear optical material by combining superior functional units.Angew Chem Int Ed,2017,56:14119-14123
34 Zhang Z,Wang Y,Zhang B,et al.Polar Fluorooxoborate,NaB4O6F:a promising material for ionic conduction and nonlinear optics.Angew Chem Int Ed,2018,57:6577-6581
35 Han G,Wang Y,Zhang B,et al.Fluorooxoborates:ushering in a new era of deep ultraviolet nonlinear optical materials.Chem Eur J,2018,24:17638-17650
36 Chen Y,An D,Zhang M,et al.Li6Zn3(BO3)4:a new zincoborate featuring vertex-,edge-and face-sharing LiO4tetrahedra and exhibiting reversible phase transitions.Inorg Chem Front,2017,4:1100-1107
37 Zou G,Lin C,Jo H,et al.Pb2BO3Cl:a tailor-made polar lead borate chloride with very strong second harmonic generation.Angew Chem Int Ed,2016,55:12078-12082
38 Zou G,Huang L,Ye N,et al.CsPbCO3F:a strong second-harmonic generation material derived from enhancement via p-πinteraction.J Am Chem Soc,2013,135:18560-18566
39 Tran TT,Halasyamani PS,Rondinelli JM.Role of acentric displacements on the crystal structure and second-harmonic generating properties of RbPbCO3F and CsPbCO3F.Inorg Chem,2014,53:6241-6251
40 Song JL,Hu CL,Xu X,et al.A facile synthetic route to a new SHGmaterial with two types of parallelπ-conjugated planar triangular units.Angew Chem Int Ed,2015,54:3679-3682
41 Kinase W,Tanaka M,Nomura H.Birefringence of CaCO3and electronic polarizabilities of the constituent ions.J Phys Soc Jpn,1979,47:1375-1376
42 Zou G,Ye N,Huang L,et al.Alkaline-alkaline earth fluoride carbonate crystals ABCO3F(A=K,Rb,Cs;B=Ca,Sr,Ba)as nonlinear optical materials.J Am Chem Soc,2011,133:20001-20007
43 Uehara M,Nakata H,Akimitsu J.Superconductivity in the new compound Sr2CuO2(CO3)1-x(BO3)x.Phys C,1993,216:453-457
44 Yakubovich OV,Simonov AM,Belov NV.Accurate definition of gaudefroyite Ca4Mn33+O3(BO3)3(CO3)crystal structure.Kristallogr,1975,20:152-155
45 Zhao J,Li RK.Ba2(BO3)1-x(CO3)xCl1+x:a mixed borate and carbonate chloride crystallized from high-temperature solution.Inorg Chem,2012,51:4568-4571
46 Pauling L.The principles determining the structure of complex ionic crystals.J Am Chem Soc,1929,51:1010-1026
47 Wu H,Pan S,Poeppelmeier KR,et al.K3B6O10Cl:a new structure analogous to perovskite with a large second harmonic generation response and deep UV absorption edge.J Am Chem Soc,2011,133:7786-7790
48 Wu H,Yu H,Yang Z,et al.Designing a deep-ultraviolet nonlinear optical material with a large second harmonic generation response.J Am Chem Soc,2013,135:4215-4218
49 Yu H,Wu H,Jing Q,et al.Polar polymorphism:α-,β-,andγ-Pb2Ba4Zn4B14O31-synthesis,characterization,and nonlinear optical properties.Chem Mater,2015,27:4779-4788
50 SAINT,version 760A,Bruker Analytical X-ray Instruments,Inc.,Madison,WI,2008
51 Sheldrick GM.SHELXTL,version 614,Bruker Analytical Xray Instruments,Inc.,Madison,WI,2003
52 Spek AL.Single-crystal structure validation with the program PLATON.J Appl Crystlogr,2003,36:7-13
53 Tauc J.Absorption edge and internal electric fields in amorphous semiconductors.Mater Res Bull,1970,5:721-729
54 Kubelka P,Munk FZ.An article on optics of paint layers.Tech Phys,1931,12:593-608
55 Segall MD,Lindan PJD,Probert MJ,et al.First-principles simulation:ideas,illustrations and the CASTEP code.J Phys-Condens Matter,2002,14:2717-2744
56 Perdew JP,Burke K,Ernzerhof M.Generalized gradient approximation made simple.Phys Rev Lett,1996,77:3865-3868
57 Lin JS,Qteish A,Payne MC,et al.Optimized and transferable nonlocal separable ab initio pseudopotentials.Phys Rev B,1993,47:4174-4180
58 Held PLJ,Bohaty,L.Crystal structure of dibarium pentaborate chloride,Ba2B5O9Cl.ΖKristallogr NCS,2002,217:463-464
59 Egorova BV,Olenev AV,Berdonosov PS,et al.Lead-strontium borate halides with hilgardite-type structure and their SHG properties.J Solid State Chem,2008,181:1891-1898
60 Yu H,Wu H,Pan S,et al.A novel deep UV nonlinear optical crystal Ba3B6O11F2,with a new fundamental building block,B6O14group.J Mater Chem,2012,22:9665-9670
61 McMillen CD,Stritzinger JT,Kolis JW.Two novel acentric borate fluorides:M3B6O11F2(M=Sr,Ba).Inorg Chem,2012,51:3953-3955
62 Mutailipu M,Su X,Zhang M,et al.Ban+2Znn(BO3)n(B2O5)Fn(n=1,2):new members of the zincoborate fluoride series with two kinds of isolated B-O units.Inorg Chem Front,2016,4:281-288
63 Pan X,Wu H,Wen M,et al.Flexible coordination of Pb atoms and variable zinc-borate frameworks to construct three Pb5Zn4B6O18polymorphs.Inorg Chem Front,2018,5:2501-2507
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