Crystals of Ba3ZnSb2O9 have been grown by a high-temperature solid-state reaction and characterized by single-crystal X-ray diffraction.Ba3ZnSb2O9 crystallizes in the hexagonal P63/mmc space group with a = 5.8663（4）,c = 14.478（2） ,V = 431.49（8） 3,Z = 2 and R（all data） = 0.0167.The structure of Ba3ZnSb2O9 consists of pairs of face-sharing Sb2O9 bi-octahedra connected via corners with two single layers of mutually isolated ZnO6 octahedra.Each Ba2＋ ion is bonded to 12 oxygen atoms.The UV-vis absorption spectrum of the compound has been investigated.Additionally,the calculations of band structure and density of states have also been performed with density functional theory method.The obtained results tend to support the experimental data of the absorption spectrum.
M.Fang H.Zhang D.Zhao W.-D.Cheng~* State Key Laboratory of Structural Chemistry,The Graduate School of the Chinese Academy of Sciences,Fujian Institute of Research on the Structure of Matter,Yang Qiao Xi Road No.155,Fuzhou,Fujian 350002,China,
＜正＞M@C82（M=Sc,Y,La）is most widely experimentally and theoretically investigated as a representational monometa...
Hui Hu Wen-Dan Cheng~* Dong-Sheng Wu Juan Shen Shu-Ping Huang Zhi Xie Hao Zhang State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences.Fuzhou,Fujian 350002,People''s Republic of China
Solid-state reaction of praseodymium （III） oxide,K2CO3 and MoO3 at high temperature leads to a potassium lanthanide double molybdate,namely,KPr（MoO4）2. The structural and optical properties of the title compound have been investigated by means of single-crystal X-ray diffraction and spectroscopic measurements at room temperature. KPr（MoO4）2 crystallizes in tetragonal,space group I41/a with a = 5.401（3）,c = 12.044（10）,Z = 2 and R （I 〉 2σ（I）） = 0.0416. It features the famous scheelite-type structure （CaWO4）,which can be thought as the substitution of two Ca^2＋ ions in CaWO4 by a couple of K^＋ and Pr^3＋ ions in a statistical manner,and W^6＋ by Mo^6＋ cations.
Band structure and bonding properties have been investigated in terms of periodic density functional theory（DFT） method,and two-photon absorption（TPA） spectra have been simulated by two-band model for ZnGeP2 and AgGaS2 crystals.It has been predicted that the AgGaS2 crystal has a wider window of nonlinear transmission,and the laser pumping energy larger than 1.02 and 1.35 eV will lead to deleterious TPA of higher nonlinear effect for ZnGeP2 and AgGaS2 crystals,respectively.Electron origin of TPA for them is also discussed.
