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以Gd2O3、K2CO3、MoO3为原料,采用高温熔盐法,合成了一个含钾的稀土钼酸盐KGd(MoO4)2。通过X射线单晶衍射法测定了它在室温下的晶体结构,并测定了它的光学性质。结构分析表明它属于三斜晶系,空间群为P1,a=0.529 23(6)nm,b=0.692 10(6)nm,c=1.068 89(7)nm,α=75.79(8)°,β=76.79(5)°,γ=67.60(4)°,Z=2,R1(all data)=0.025 8。结构中的K和Gd原子位于各自的晶体学位置,不存在调制结构的现象。此外,我们用得到的晶体学数据,通过密度泛函理论研究了化合物的能带结构、态密度、介电常数,其结果和实验数据相吻合。
A new potassium molybdate KGd (MoO4) 2 was synthesized by high temperature molten salt method using Gd2O3, K2CO3 and MoO3 as raw materials. Its crystal structure was determined by X-ray single crystal diffraction at room temperature, and its optical properties were measured. The structural analysis shows that it belongs to the triclinic system with space group P1, a = 0.529 23 (6) nm, b = 0.692 10 (6) nm, c = 1.068 89 β = 76.79 (5) °, γ = 67.60 (4) °, Z = 2, R1 (all data) = 0.0258. The structure of the K and Gd atoms are located in the respective crystallographic position, there is no modulation structure of the phenomenon. In addition, we used the crystallographic data obtained to study the energy band structure, density of states and dielectric constant of the compounds by density functional theory. The results are consistent with the experimental data.