Synthesis and Characteristic of a New Niobate:Ba_5NaCo_0.5Nb_9.5O_30

A new niobate crystal was synthesized for the first time in BaO-Na2O-Co2O3 -Nb2O5 system by solid state reaction and the flux method. The new compound was studied by X-ray diffraction, electron probe. N-ray microanalysis, chemical analysis and SEM. The result of the X-ray diffraction shows that Ba5 NaCo0.5 Nb9.5 OK) belongs to tetragonal tungsten bronze structure with space group P4bm( 100) and lattice parameters a = b = 12.4453(2) A, c = 3. 9770 (3) A and Z = 1. The structure of the compound is different from that of Ba4Na2Nb10O30     

Synthesis and X-ray Powder Diffraction Characterization of A New Niobate Crystal Ba_4Na_2VNb_9O(30)

A new niobate crystal Ba4Na2 VNb9O30 was synthesized in BaO-Na2O-V2O5-Nb2O5 system for the first time. Its shape, optical properties , melting point and chemical stability were studied. X - ray powder diffraction study determined that this compound assumes a tetragonal tungsten bronze structure with space group P4bm(100) and lattice parameters a = b= 12.4275(2),e=3.970(3). The new compound may be one kind of photorefractive crystals.     

SYNTHESIS AND X-RAY POWDER STUDY OF A NEW COMPOUND:Ba_6Ti_7Nb_9O_(42)

A new compound Ba6Ti7Nb9O42 was prepared for the first time by solid state reaction in BaO-TiO2-Nb2O5, ternary system. The X-ray powder diffraction data of the title compound was determined. Ba6Ti7Nb9O42 crystallizes in the hexagonal system -with unit cell parameters a=9.0527(4) A,c=11.790(1) A,and space group P63/mcm(193),z=1. The calculated and measured densities are 5. 293 g/cm3 and 5.285 g/cm3, respectively.     

(K1-xNax)（Ta（1-y）Nby）O3纳米粉体的水热合成研究

采用水热法合成了不同组分的无铅压电(K1-xNax)(Ta1-yNby)O3(KNTN)纳米粉体。研究结果表明,在高介质碱度条件下可以获得K/Na摩尔比为1的KNTN纳米粉体。随着K含量的增加,产物由单斜向四方晶型转变。产物中的Ta/Nb摩尔比与原料中Ta2O5/Nb2O5摩尔比呈线性关系。随着Ta含量的增加,KNTN由正交→四方→立方晶型转变,其微结构则由长方体逐渐转变为立方体结构。     

8-羟基喹啉钼(VI)二氧配合物[MoO_2(C_9H_6NO)_2]的合成、晶体结构及热性能分析

通过X 射线单晶衍射,确定了化合物[MoO2 (C9H6NO)2 ]的晶体结构。化合物晶体属单斜晶系,空间群为C2/c,晶胞参数a=1 .341 6 ( 3 )nm,b= 0. 934 46 ( 19 )nm,c=1 .362 2(3)nm,β=109 .78(3)°,Z=4。该化合物通过Mo原子有一个二重对称轴。在[MoO2 (C9H6NO)2 ]的分子结构中, Mo(VI)原子处于扭曲的八面体中心,N(1)、N(1A)、O(2)、O(2A)位于八面体的赤道位置,O(1)、O(1A)位于八面体的顶点位置。从晶胞堆积图中可看到,通过C(8)—H(8A)…O(1)有一潜在的弱的氢键,使标题化合物的结构更稳定。     

SYNTHESIS AND CRYSTAL STRUCTURE OF A NEW COMPOUND Sr6Sn2Nb8O30

A new compound Sr6Sn2Nb8O30 was found in the ternary system of SrO-SnO2-Nb2O5. The transparent colorless crystal with needle-like shape can be grown by flux method. The crystal structure of new compound was determined by X-ray diffraction, and its belongs to tungsten bronze structure. Sr6Sn2Nb8O30 crystallizes in orthorhombic system with unit cell parameters a= 17. 579 (DA,6= 17. 509(DA,c=7. 7880(5)A,Z = 4 and space group Cmm2.     

Synthesis and Dielectric Properties of New Niobate Ba_5BiTi_3Nb_7O_(30)

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螺旋链状结构的亚磷酸钬的无溶剂合成及表征

采用无溶剂合成的方法,以N,N'⁃二甲基哌嗪(Me2ppz)为结构导向剂,合成了一个由亚磷酸单元修饰的一维链状结构的新型亚磷酸钬化合物Ho(H2PO3)4(C6N2H16)0.5 (1),并通过粉末X⁃射线衍射、红外光谱、热重、ICP和CHN元素分析对其进行表征。单晶X⁃射线衍射分析结果表明,化合物1属于单斜晶系,P21/c空间群。其结构是由HoO6八面体和[H2PO3]-假四面体单元相互连接构成。值得注意的是,化合物1是第一个通过无溶剂合成获得的稀土亚磷酸化合物,并且在化合物1的结构中存在左右手螺旋链。     

Coalescence of the crystallites under hydrothermal conditions (II) —— The morphology and stability energy calculation of cuprite

The coalescence of crystallite under hydrothermal conditions was discussed in our previous paper[1]. When the solute concentration exceeds the supersaturation, the nucleation and growth process take place. The initial crystallites are only several nanometers. They have high surface-to-volume ratio, high index surfaces, and therefore have high surface energy. As the hydrothermal reactions proceed in the alkaline medium, the crystallite surfaces are apt to absorb polar solvate ions such as OH-,…     

Hydrothermal synthesis,crystal structure and properties of inorganic-organic hybrid materials based on diphosphopentamolybdate

The compound of diphosphopentamolybdate { [Cu（en）（Hen）]2[P2Mo5O23] }·3H2O [en=ethylenediamine] had been obtained from the hydrothermal method and characterized by single crystal X-ray diffraction, elemental analysis, FT-IR, and thermogravimetric analysis The structure consist of [P2Mo5O23]^6- clusters anions, complex [Cu（en）（Hen）]^3＋ cations and crystallization water molecules, which are held together to a two-dimensional framework The most interesting feature of the compound is that two nitrogen atoms are both coordinated with Cu（ Ⅱ ） in one ethylenediamine molecule, for the other ethylenediamine molecule, only one nitrogen atom is towards Cu（ Ⅱ） and the other nitrogen atom is protonated and formed Hen^＋.     

Eu^3＋激活的碱土金属钼酸盐荧光粉合成及其发光性质

采用高温固相反应法制备了CaMoO4：Eu,A（A=Li,Na,K）系列和MMoO4：Eu,Li（M=Ca,Sr,Ba,Mg）系列的发光材料,并采用X射线衍射,荧光光谱对这2个系列发光材料的结构及其发光性质进行了对比研究．结果表明,CaMoO4：Eu,A（A=Li,Na,K）系列荧光粉具有相同的结构,均属于四方晶系,具有相似的光谱性质,碱金属离子为Li时发光性能最好．MMoO4：Eu,Li（M=Ca,Sr,Ba,Mg）系列荧光粉中,MgMoO4：Li,Eu为单斜晶系,底心结构,其他3种荧光粉为四方晶系,体心结构．在395nm近紫外光激发下,CaMoO4：Eu,Li发光性能最好．     

Effect of Li content on the microstructure and properties of lead-free piezoelectric （K0.5Na0.5）1-xLixNbO3 ceramics prepared by SPS

Lead-free piezoelectric （K0.5sNa0.5）1-xLixNbO3 （x = 0at%-20at%） ceramics were synthesized by spark plasma sintering （SPS） at low temperature and the effects of LiNbO3 addition on its crystal structure and properties were also studied. When the Li content was less than 6at%, a single proveskite phase with the similar structure of （K0.5Na0.5）NbO3 was formed; and a secondary phase with K3Li2Nb5O15 structure was observed in the 6at% 〈 x 〈 20at% compositional range. Furthermore, LiNbO3 existed as the third phase when the Li content was higher than 8at%. The grain sizes increased from 200-500 nm to 5-8 μm when the K3Li2Nb5O15 and LiNbO3 like phases were formed. With increasing Li content, the relative density of the ceramics first decreased from 97% to 93% and then kept constant. The piezoelectric coefficient d33, dielectric constant, and planner electromechanical coupling factor exhibited a decreasing tendency with increasing Li content because of the decrease in density and the formation of the secondary phase such as K3Li2Nb5O15 and LiNbO3. The formation of dense microstructure with a single phase is necessary in improving the properties of the （K0.5Na0.5）1-xLixNbO3 ceramics.     

水热法制备Ba_5Nb_4O_(15)纳米粉体

采用两步-水热法制备Ba5Nb4O15纳米粉体,研究矿化剂浓度、水热合成温度以及保温时间等因素对产物相组成的影响。利用X射线衍射分析样品相组成,通过Scherer公式计算所的粉体晶粒尺寸。X射线衍射结果表明,水热法合成Ba5Nb4O15单相的工艺条件为:Ba∶Nb=2∶1、碱浓度为2.0mol/L、水热反应240℃/48h,所得粉体晶粒尺寸约35nm。     

配合物[Co（C6H5N2O2）2（H2O）2]的合成及晶体结构研究

以6-甲基-吡嗪-2-羧酸为配体,在水热条件下,设计合成具有二维超分子结构的配合物[Co（C6H5N2O2）2（H2O）2].通过X射线单晶衍射仪对配合物的晶体结构进行测定.配合物属于单斜晶系,P21/c空间群.Co（Ⅱ）与2个N原子和4个O原子形成一个六配位的轻微扭曲的八面体构型.Co2＋与来自两个配体上的2个N原子和2个O原子螯合配位,形成赤道平面,Co2＋的轴向位置被2个水分子占据.配合物分子之间通过分子间氢键作用形成二维超分子网状结构.     

Orbital Calculations of Kaolinite Surface:on Substitution of Al~(3 ) for Si~(4 ) in the Tetrahedral Sites

The surface properties of kaolinite were determined using density functional theory discrete variational method(DFT-DVM)and Gaussian 03 program.A SiO_4 tetrahedral hexagonal ring with two Al octahedra was chosen to model the kaolinite crystal.The total density of states of the kaolinite cluster are located near the Fermi level at both sides of the Fermi level.Both the highest occupied molecular orbit (HOMO)and the lowest unoccupied molecular orbit(LUMO)of kaolinite indicate that kaolinite system can not only readily interact with electron-acceptor species,but also readily interact with electron-donor species on the edge surface and the gibbsite layer surface,and thus,shows amphoteric behavior.Substitution of Al~(3 ) for Si~(4 ) in the tetrahedral site linking the vacant Al~(3 ) octahedra does not increase the surface chemical reactivity of kaolinite,while substitution of Al~(3 ) for Si~(4 ) in the tetrahedral site with the apex O linking Al~(3 ) octahedra increase the surface chemical reactivity of the siloxane surface of kaolinite,especially acting as electron donors. Additionally,substitution of Al~(3 ) for Si~(4 ) in the tetrahedral site results in the re-balance of charges,leading to the increase of negative charge of the coordinated O atoms of the AlO_4 tetrahedra,and therefore favoring the formation of ionic bonds between cations and the surface O atoms in the basal plane.     

二氯(2,6-二甲基吡啶)铜(Ⅱ)配合物的合成及晶体结构(英文)

在ＤＭＦ溶剂中,ＣｕＣｌ２与２,６－二甲基吡啶反应合成并培养了二氯（２,６－二甲基吡啶）铜（Ⅱ）配合物的单晶,通过Ｘ－射线衍射分析测定了分子结构。单晶在三斜晶体系中收集,空间群Ｐ－１的晶胞参数为ａ＝７．６７１８（１５）,ｂ＝８．０３５２（１６）,ｃ＝８．０８１９（１６）Ａ,ａ＝１１７．０８（３）,β＝１１３．２０（３）,γ＝９３．９１（３）°,Ｚ＝２．单晶结构中,Ｃｕ（Ⅱ）与两个氮原子和两个氯离子相连。     

Ba1-xBix(Ti0.9Zr0.1)O3陶瓷的介电弛豫特征

采用固相反应法制备了Ba1-xBix(Ti0.9Zr0.1)O3(x=0.01,0.02,0.03,0.04)陶瓷,X射线衍射分析表明所有样品均是四方晶体结构,3%mol的Bi3+能够完全溶入钙钛矿晶格中.不同频率下Ba1-xBix(Ti0.9Zr0.1)O3陶瓷的介电温谱显示所有样品均表现出弥散相变的特征,在x≥0....     

一维链状化合物｛(C2H10N2)[Mo3O10]｝n的水热合成、晶体结构与表征

在水热条件下合成了一维链状结构多金属氧酸盐化合物{(C2H10N2)[Mo3O10]}n,并用IR、TG-DSC和单晶X-ray衍射等手段进行了表征。结果表明,化合物属于单斜晶系,P21/n空间群,晶胞参数a=0.808 40(2)nm,b=1.446 50(3)nm,c=0.891 50(2)nm,α=90°,β=98.140(2)°,γ=90°,V=1.031 97(4)nm3,Z=4,Dc=3.282g/cm3,R1=0.027 9,wR2=0.072 9。化合物分子结构单元由一个质子化乙二胺和一个[Mo3O210-]阴离子构成。[Mo3O210-]中相邻的MoO6八面体相互作用形成一维无限链状结构,毗邻的单链相互缠绕形成双链结构。热性质研究表明,标题化合物热稳定性较好,在290℃才开始有热失重的发生。同时,又将该化合物修饰到电极上,研究了其电化学行为。     

A new sol-gel process for preparing Ba（Mg1／3Nb2／3）O3 nanopowders

Commercially available niobium (V) oxide [Nb2O5], with barium acetate [Ba(CH3COO)2] and magnesium acetate [Mg(CH3COO)2·4H2O] was used as the starting material in the sol-gel process for preparing Ba(Mg1/3Nb2/3)O3 (BMN) nanopowders. At first, Nb2O5 reacted with melting sodium hydroxide and transformed into dispersible oxide. The resulting glassy substance after cooling was dispersed and washed several times in distilled water to remove the Na ions. The as-prepared colloidal Nb2O5·nH2O was subsequently mixed with acetic solution of barium acetate and magnesium acetate according to the required molar proportions and followed by gelation. The ultrafine BMN powders were finally obtained after heat-treating the gel at 820℃ for 1 h, and the as-sintered nanoceramics revealed a high relative density of 98.2%, and a high microwave Q-factor, of 10397 at 1.45GHz.     

Coalescence of the crystallites under hydrothermal conditions (II)

Cuprite (Cu₂O) particles are synthesized by hydrothermal method. Most crystalline particles have long column morphology. Particles which are regarded as assembling of the crystallites in definite directions are observed. The typical example is the particles formed by assembling six columns in three perpendicular directions. The cone surfaces are visible at the tops of the columns. The results revealed that the coalescence of the crystallites did happen under hydrothermal conditions in which the crystallite connected with other crystallite on certain structure compatible surfaces to form a crystalline particle with a special morphology. This phenomenon is called the second kind of coalescence. The Cu₂O structure unit is determined by its crystal structure. It is concluded that the tetragonal prism and three tetragonal prism-like growth units are the favorable units after stability energy calculation was performed on different kinds of growth units. It is believed that the first kind of coalescence exists commonly. The second kind of coalescence is unlikely to occur for all crystallites under hydrothermal conditions. The occurrence is dependent on the crystal structure.