An Orthorhombic Polymorph of Lanthanum Ultraphosphate LaP5O14: Synthesis, Structure and Density Functional Study

摘要

An orthorhombic polymorph of lanthanum ultraphosphate, LaP5O14, was firstly synthesized by the high temperature solid-state reaction and structurally characterized by single-crystal X-ray diffraction technique. It crystallizes in the orthorhombic Pmna space group with a=13.155(3), b=8.816(2), c=9.115(2) , V=1057.1(4) 3 and Z=4. The structure features (P5O14)3-anionic ribbons linked with neighboring LaO8 polyhedra. The title solid-state compound is an insulator. Theoretically calculated energy band structure, density of states (DOS), and optical response function by density function theory (DFT) for LaP5O14 were also performed.