Synthesis,Crystal Structure and Band Structure of Tb3Co4Sn（13）

A new intermetallic compound,Tb3Co4Sn13,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.Tb3Co4Sn13 crystallizes in cubic,space group Pm3n(No.223) with a = 9.5072(2) ,V = 859.33(3) 3,Z = 2,Mr = 2255.45,Dc = 8.717 g/cm3,μ = 34.369 mm-1,F(000) = 1906,and the final R = 0.0140 and wR = 0.0312 for 199 observed reflections with I > 2σ(I).The structure of Tb3Co4Sn13 belongs to the Yb3Rh4Sn13 type.It is isostructural with RE3Co4Sn13(RE = La,Ce),featuring a 3D [Co4Sn12] framework based on [CoSn6] trigonal prisms.The [CoSn6] trigonal prisms are interconnected via corner-sharing and Sn-Sn bonds to form a 3D [Co4Sn12] framework.The other Sn and Tb atoms are located in the spacers of the 3D framework.Band structure calculations indicate that Tb3Co4Sn13 is metallic.     

Effects of Co~（2＋）Doping on the Crystal Structure and Electrochemical Performance of LiFePO_4

Co2+-doped LiFePO4/C composite material was prepared by solid-state synthesis method using Fe2O3,Li2CO3 and NH4H2PO4 as the starting materials.The structures and elec-trochemical performance of samples were studied by XRD,SEM and constant current charge-discharge method.The results showed that the Co2+ doping did not change the crystal structure of LiFePO4.The unit cell volume changed with the increase of Co2+,and reached the maximum at x = 0.04.The LiFe0.96Co0.04PO4/C sample proved the best electrochemical properties.Its initial discharge capacity was 138.5 mA·h /g at 1 C rate.After 30 cycles,the capacity remained 127.7 mA·h /g,and the capacity retention rate was 92.2%.     

Spectral Parameters of Nd^3＋ Ion in Nd^3＋：KLu（WO4）2 Crystal

1 INTRODUCTION There has been increasing interest in the re-search of diode laser-pumped solid-state lasers in re-cent years because of the rapid development of highpower diode lasers. Nd:YAG and Nd:YVO crystalsare commercially available, but limited to low Nd3 (= 1 at.%) doping concentration and to narrow ab-sorption bands near the diode emission wavelengthof 808 nm. Therefore, it is necessary to explore moreefficient crystal materials for diode-pumped solid-state lasers. The alkali …     

Spectral Parameters of Nd^3＋ Ion in Nd^3＋：NaGd（MoO4）2 Crystal

1 INTRODUCTION Since the diode-laser pumped solid-state lasers were found in a wide variety of applications in the fields of military, industry, medical treatment and scientific researches due to the advantages of high stability, compactness, high efficiency and long life- time, the research on more efficient new materials with improved spectral properties for diode pumping has become more important. Molybdate crystals with general formula M’Re(MoO4)2 (M’ = Li, Na, K) have been repor…     

Synthesis and Structure Characterization of Mn2（CO）6（μ—S2CP^iPr3）

1INTRODUCTIONThechemistryofhomobinuclearcomplexeshasbeenaveryactivefieldofresearchinthepastdecadesbecauseoftheirnovelstructuresandapplicationsinorganicsynthesis[1,2].Atthesametimephosphine-carbondisulfideadducts,S2CPR3,areveryversatileligandswithavarietyofcoo-rdinationmodestotransitionmetalcenters.Itisabletoformallydonatefrom2to8etoametalormetals[3].AlthoughMn2(CO)6(m-S2CPiPr3)hasbeensynthesizedbyMiguelD.etal.[4,5],nocrystallo-graphicdatatillnowareavailableforit.Inthispaperwewilldesc…     

Growth,Structure,and Spectroscopic Characteristics of the Nd^3＋：LiGd（WO4）2 Crystal

The Nd3+:LiGd(WO4) 2 crystal with dimensions of 25mm×28mm×16mm was grown by the top-seeded solution growth method from the 60 mol% Li2W2O7 flux. LiGd(WO4) 2 crystallizes in the tetragonal system with space group I41/a(C4h6) and cell parameters: a = 5.1986 and c = 11.2652 . The hardness is about 5.0 Mohs' scale. The specific heat is 0.40 J·g-1·K-1 at 50 oC. The thermal expansion coefficients for a-and c-axes are 1.314×10-5 and 2.052×10-5 K-1,respectively. The room-temperature polarized absorption and emission spectra and the fluorescence decay curve was measured. The parameters of oscillator strengths,the spontaneous transition probabilities,the fluorescence branching ratios,the radiative lifetimes,and the emission cross sections have been investigated based on Judd-Ofelt theory and Füchtbauer-Ladenburg method. The absorption cross-section is 5.19×10-20 cm2 at 805 nm for π-polarization and its line width is 15 nm;the emission cross section is 1.726×10-19 cm2 at 1060.5 nm for π-polarization. The fluorescence and radiative lifetimes are 86 and 158 μs,respectively. The fluorescence quantum efficiency is 54.43%.     

Synthesis and Structure of a New Dimanganese Complex [Mn2（μ-OAc）2（phen）4]（ClO4）2

1INTRODUCTION Manganese complexes have drawn considerable interests in recent years because they can serve as models for active sites of manganese-containing me-talloenzymes,such as photosystem II(PSII),man-ganese superoxide dismutase(MnSOD),manganese ribonucleotide reductase(MnRR)et al[1].The binu-clear manganese enzymes,including catalase,MnRR and arginase,were indicated to have carboxylato-,oxo-,hydroxo-or aquo-bridged cores[2~4].Structures with Mn substituted into the iron ribon…     

Synthesis,Crystal Structure and Luminescent Properties of a Mn（Ⅱ） Complex Constructed from 2,2＇-Bibenzimidazole

A new complex associated with Mn ion,[Mn(Hbibm)(SO4)]·0.5H2O(1,Hbibm= 2,2'-bibenzimidazole),was prepared under solvothermal conditions,and characterized by single-crystal X-ray diffraction,elemental analysis and IR spectra.The complex belongs to the triclinic system,space group P1 with a=8.9250(5),b=12.8022(8),c=13.3505(8),α=66.614(2),β= 72.567(2),γ=80.627(2)°,V=1334.1(1)3,Z=1,Dc=1.565 g/cm3,S=0.996,μ=0.628 mm-1,F(000)=644,R=0.0447 and wR=0.0586 for 5155 observed reflections(Ⅰ > 2σ(Ⅰ)).Complex 1 is a mononuclear Mn(II) complex.The π-π interactions and interchain hydrogen-bonding interactions further extend the mononuclear for 1,generating a 3D supramolecular architecture.Complex 1 shows strong blue fluorescent emissions in the solid state upon 395 nm photo-excitation at room temperature.     

Synthesis and Structure of bc-Dichloro-af-dihydroxo-de-bis（N-3- pyridinylmethanesulfonamide）platinum（IV） Diydrate

The Pt(IV) complex cis,cis,trans-[Pt(PMSA)2Cl2(OH)2]·2H2O(1), where PMSA = N-3-pyridinylmethanesulfonamide, has been synthesized and characterized by elemental analysis, molar electric conductivity and...     

Infrared Photodissociation Spectroscopy of Ti＋（CO2）2Ar and Ti＋（CO2）n （n=3-7） Complexes

Ti＋（CO2）2Ar and Ti＋（CO2）n （n=3-7） complexes are produced by laser vaporization in a pulsed supersonic expansion. The ion complexes of interest are each mass-selected in a time- of-flight spectrometer, and studied with infrared photodissociation spectroscopy. For each complex, a sharp band in the CO stretching frequency region is observed, which confirms the formation of the OTi＋CO（CO2）~_l oxide-carbonyl species. Small OTi＋CO（CO2）~_1 complexes （n_〈5） exhibit CO stretching and antisymmetric CO2 stretching vibrational bands that are blue-shifted from those of free CO and CO2. The experimental observations indicate that the coordination number of CO and CO2 molecules around TiO＋ is five. Evidence is also observed for the presence of another electrostatic bonding Ti＋（CO2）2 structural isomer for the Ti＋（CO2）2Ar complex, which is characterized to have a bent OCO-Ti＋-OCO structure stabilized by argon coordination.     

Preparation,Crystal Structure and Density Functional Theory Calculations of the Ion-pair Compound [Cl2Bz（3-MeQl）]（TCNQ）

A novel compound [Cl2Bz(3-MeQl) ](TCNQ) ([Cl2Bz(3-MeQl) ]+ = 1-(3,4-dichlo-robenzyl) 3-methlquinoline cation,TCNQ-= 7,7,8,8-tetracyanoquinodimethanide anion) has been synthesized by the reaction of [Cl2Bz(3-MeQl) ]Br and LiTCNQ,and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic,space group P21/c. The structure analysis shows that the anions are stacked into a column with isolated π-dimers,and there is one type of TCNQ entries(TCNQ) ,in agreement with the IR spectra analysis and density functional theory calculations of the compound. The most prominent structural features are the completely segregated stacking columns of the TCNQ- anions and [Cl2Bz(3-MeQl)]+ cations.     

Structure and Properties of a New Rare-earth Borate LiSrY_2（BO_3）_3

The structure of LiSrY2(BO3)3 has been solved by single-crystal X-ray diffraction analysis at 298 and 113 K on different diffractometers.It crystallizes in trigonal with space group P-3m1(No.164).The cell parameters at room temperature are as follows:a = 10.3345(9),c = 6.4049(11) ,V = 592.41(13) 3,Z = 3,Mr = 448.81,F(000) = 618,μ = 21.327 mm-1 and Dc = 3.774 g/cm3.The crystal structure consists of gear-like [BY6O33] groups which are linked together by corner-sharing to form a two-dimensional layer parallel to the ab plane.These layers are connected one after another by sharing oxygen atoms with B(2) atoms along the c direction to construct a three-dimensional framework.Li and Sr atoms just occupy the cavities formed by oxygen atoms.In addition,the vibrational spectroscopy of LiSrY2(BO3)3 and photoluminescence properties of the Eu3+ doped LiSrY2(BO3)3 were also studied.     

Synthesis, Structure and Properties of a Strontium（Ⅱ） Complex with 2, 3-Pyrazinedicarboxylic Acid

Complex [Sr2(pdc)2(H2O)7]·H2O(1, H2 pdc=2,3-pyrazinedicarboxylic acid) has been synthesized and characterized by single-crystal X-ray diffraction studies and FT-IR. Structural determination reveals that there are two crystallographically independent strontium ions in 1. The coordination geometry of Sr(1) is a nine-coordinated distorted monocapped tetragonal antiprism, while Sr(2) is a nine-coordinated distorted monocapped tetragonal prism. The ligand pdc 2- takes two different connecting modes and links Sr(Ⅱ) centers to generate a 2D layer structure. The 2D layers are linked through O-H···O and O-H···N hydrogen bonds to form a 3D framework structure. Thermal stability and luminescent properties of complex 1 are investigated. 1 belongs to the monoclinic system, space group P21/n with a=10.7182(10), b=7.0377(6), c=29.225(3) , β=95.7170(10)o, Z=4, V=2193.5(3) 3 , M r=651.56, D c=1.973 g/cm 3 , F(000)=1296, μ=4.951 mm -1 , the final R=0.0318 and wR=0.0726 for 3938 observed reflections with I > 2σ(I).     

Synthesis and Crystal Structure of [K（2,2,2-crypt）]_3Sb_（11）

The title complex [K(2,2,2-crypt)]3Sb11 has been prepared by the reaction of K3Cd2Sb with Cu-C≡CH in ethylenediamine in the presence of 2,2,2-crypt, and characterized by low temperature X-ray structure analysis. The crystal is of orthorhombic system, space group C2221 with a = 15.475(3), b = 22.807(5), c = 24.834(6), V = 8765(3)3, Dc = 1.960 g/cm3, C54H108K3N6O18Sb11, Mr = 2586.01, F(000) = 4944, μ = 3.531 mm-1, Z = 4, R = 0.0442 and wR = 0.1053 for 10265 observed reflections (I > 2σ(I)). The "naked" Sb113- anion is stable due to the completely sequestered alkali metal cations through ion-ion interactions.     

Synthesis,Characterization and Crystal Structure of One Ni_2（salen）_2 Complex

A homochiral complex,Ni 2 (salen) 2 (1,salen=(R,R)-(-)-N,N-bis(3-tert-butyl-5-(4ethynylpyridyl)salicyl-idene)-1,2-diaminocyclohexane),has been synthesized and characterized by IR,microanalysis,CD spectra,TGA,powder and single-crystal X-ray crystallography.It crystallizes in triclinic,space group P1 with a=11.896(2),b=12.571(3),c=13.197(3),α=65.61(3),β=73.90(3),γ=75.87(3)o,V=1707.9(6) 3,Z=2,C 42 H 42 N 4 NiO 2,M r=693.51,D c=1.349 g/cm 3,F(000)=732,μ=0.612 mm-1,GOOF=1.015,the final R=0.0290 and wR=0.0796 for 9002 observed reflections with I > 2σ(Ⅰ).The complex architecture is constructed by intermolecular π···π interaction and assembled into a 2D structure via C-H···π interactions between the cyclohexanes and pyridine rings.     

Hydrothermal Synthesis and Crystal Structure of a Three-dimensional Compound {Mn（H2O）4（VO）2（PO4）2}n

1 INTRODUCTION Current research interest is focused on the designof structures built up from octahedral and tetrahedralbuilding blocks[1]. During the wide investigations intransition-metal phosphates for many years, a num-ber of new mixed transition-metal phosphates havebeen reported[2]. A great number of manganese phos-phates were largely discovered as minerals[1]. On theother hand, many vanadium phosphates have alsobeen prepared recently partly because of their poten-tial applications …     

Studies on the Electronic Structures and Spectra of C78（CH2）3

The structures and spectra of 20 possible isomers of C78(CH2)3 have been studied by using AM1,INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78(CH2)3 (A) with annulene structures,where three -CH2 groups are added to the 6/6 bonds located at the same hexagon passed by the shortest axis of C78 (C2v). Compared with that of C78 (C2v),the first absorption in the electronic spectrum of C78(CH2)3 (A) is blue-shifted because of its wider LUMO-HOMO energy gap. While the IR frequencies of the C–C bonds on the carbon cage are red-shifted owing to the formation of annulene structures and the extension of the conjugated system. The chemical shifts of the carbon atoms in 13C NMR spectra are moved upfield upon the addition.     

Synthesis and Structure Investigation of a Transition Metal Ion Bridging Bis(diphosphopentamolybdates),[H_2BIIM]_3[HBIIM]_4[Mn(H_2O)_4(P_2Mo_5O_(23))_2]·7H_2O

A novel transition metal ion bridging bis(diphosphopentamolybdates) has been synthesized and characterized by elemental analysis,IR spectrum,UV spectrum and single-crystal X-ray diffraction.The single-crystal structure analysis shows that the compound consists of seven charge-compensating 2,2'-biimidazole cations (BIIM=2,2'-biimidazole) and one dumbbell-like [Mn(H2O)4(P2Mo5O23)2]10-heteropolyanion which is constructed by two [P2Mo5O23]6-clusters bridged through one [Mn(H2O)4]2+ cation.     

Synthesis and Crystal Structure of a Cu^2＋ Supramolecular Complex [Na2Cu（BTA）2（H2O）8]·H2O with a Three-dimensional Network Structure

A three-dimensional Cu^2＋ supramolecular complex [Na2Cu（BTA）2（H2O）8]·H2O 1 （H2BTA = bistetrazolylamine） was synthesized by reacting the aqueous solution of CuSO4·5H2O and H2BTA under stirring. The crystal structure of 1 was determined by single-crystal X-ray diffraction. The result indicates that 1 crystallizes in triclinic, space group P1, with a = 7.0518（2）, b = 12.2692（2）, c = 13.8583（3） A, α = 115.7260（10）,β = 93.2440（10）, γ = 98.3610（10）°, Mr = 573.90, V= 1059.01（4） A^3, Z = 2, De= 1.800 g·cm^-3,μ（MoKα） = 1.155 mm^-l, F（000） = 586.0, S = 1.074, the final R = 0.0273 and wR = 0.0744 for 4334 observed reflections with I 〉 2σ（I）. The Cu^2＋ ion is five-coordinated with a N4O1 donor set with r = 0.153 according to the method of Addison et al. And the Na^＋ ions form an infinite main chain through bridging O atoms from coordinated water molecules. In 1, a three-dimensional supratnolecular network is formed by O-H….O, O-H…N, N-H…O and N-H…N hydrogen bonds.