Crystal structure and energy band and optical properties of phosphate Sr3P4O13

摘要

A single crystal of the compound Sr3P4O13 has been found and the crystal structure has been characterized by means of single crystal X-ray diffraction analysis. The compound crystallizes in triclinic system and belongs to space group P (1) over bar. It builds up from SrO7 polyhedra and P4O13-6 anions and has a layered structure, and the Sr atoms are located in the interlayer space. The absorption and luminescence spectrum of Sr3P4O13 microcrystals have been measured. The calculated results of crystal energy band structure by the DFT show that the solid state of Sr3P4O13 is an isolator with direct band gap. The calculated total and partial density of states indicate that the top valence bands are contributions from P 3p and O 2p states and low conduction bands mostly originate from Sr atomic states. The calculated optical response functions expect that the Sr3P4O13 is a low refractive index, and it is possible that the Sr3P4O13 is used to make transparent material between the UV and FR light zone. (C) 2004 Elsevier Inc. All rights reserved.