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Citation: ZHAO Dan, ZHAO En-Xiao, XIN Xia, LI Fei-Fei. Single-Crystal Structure and Bond Structure of Scheelite-Like KGd(MoO4)2[J]. Chinese Journal of Inorganic Chemistry, ;2014, 30(5): 1143-1150. doi: 10.11862/CJIC.2014.101 shu

Single-Crystal Structure and Bond Structure of Scheelite-Like KGd(MoO4)2

  • 1.

    1 Department of Physics and Chemistry, Henan Polytechnic University, Jiaozuo, Henan 454000, China;

  • Received Date: 7 June 2013
    Available Online: 8 November 2013

    Fund Project: 国家自然科学基金(No.21201056) (No.21201056)河南省科技厅(No.122300410418)资助项目。 (No.122300410418)

  • High-temperature reaction of Gd2O3, K2CO3 and MoO3 leads to a potassium lanthanide molybdate, namely, KGd(MoO4)2. The structure of KGd(MoO4)2 was investigated by means of single-crystal X-ray diffraction at room temperature. Structural analysis results show that it crystallizes in triclinic space group P1 with a=0.52923(6) nm, b=0.69210(6) nm, c=1.06889(7) nm, α=75.79(8)°, β=76.79(5)°, γ=67.60(4)°, Z=2 and R1(all data)=0.0258. K and Gd atoms occupy their respective crystallographic distinct sites. No occupancy disorder and structural modulation exist in the structure. Furthermore, the obtained crystallographic data are used to calculate the band structure, density of states and dielectric constants with the density functional theory method. The results tend to support the experimental data.
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