Determination of the Crystallographic and Electronic Structure of Cesium Holmium Polyphosphate CsHo(PO3)4 with One-Dimensional Tunnel

Abstract

Solution reaction on the Cs2CO3Ho2O3NH4H2PO4system at the high temperature led to a new cesium holmium polyphosphate, namely, CsHo (PO3)4. Single-crystal X-ray diffraction analysis shows that the title compound crystallizes in the monoclinic system, space groupP21/c, andZ= 4 with the following unit-cell dimensions:a= 8.7598(4),b= 9.1580(4),c= 13.7271(6) Å,β= 100.078(1)°. The structure is a complicated three-dimensional (3D) network constructed by the interconnection of [P4O12]4-anionic chains and isolated HoO8polyhedraviacorner-sharing with 1D tunnels occupied by cesium atoms. The electronic structure, density of states, the chemical bonds, and optical properties have been also performed by density functional theory method.