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.
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.
基金
Supported by the NNSFC (No. 20901066),Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province
the Education Science Foundation of Yunnan Province (No. 09Y0032)
