Title of article :
Structure determination, electronic and optical properties of rubidium holmium polyphosphate RbHo(PO3)4
Author/Authors :
Zhu، نويسنده , , Jing and Chen، نويسنده , , Hui and Wang، نويسنده , , Yude and Guan، نويسنده , , Hongtao and Xiao، نويسنده , , Xuechun، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Abstract :
Structural, optical, and electronic properties of a new alkali metal-rare earth polyphosphate, RbHo(PO3)4, have been investigated by means of single-crystal X-ray diffraction, power X-ray diffraction, elemental analysis, and spectral measurement. RbHo(PO3)4 crystallizes in the monoclinic with space group P21/n and Z = 4. It is described as a three-dimensional (3D) architecture built up of PO4 double spiral chains and HoO8 polyhedra by corner-sharing. The 11-coordinated rubidium atoms are located in infinite tunnels. Additionally, in order to gain further insight into the relationship between property and structure of RbHo(PO3)4, theoretical calculation based on the density functional theory (DFT) was performed using the total-energy code CASTEP.
Keywords :
RbHo(PO3)4 , Polyphosphate , crystal structure , Optical properties
Journal title :
Journal of Molecular Structure
Journal title :
Journal of Molecular Structure