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.
- crystal structure;lanthanide molybdate;bond structure
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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