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

Abstract:

Solution reaction on the Cs₂CO₃Ho₂O₃NH₄H₂PO₄ system 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 group P2₁/c, and Z = 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 HoO₈ polyhedra via corner-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.

• Periodical: Advanced Materials Research (Volumes 915-916)
• Pages: 502-508
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.915-916.502
• Online since: April 2014
• Authors: Jing Zhu*
• Keywords: Crystal Structure, CsHo (PO₃)₄, Electronic Structure, Polyphosphate

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