A series of lithium rare earth polyphosphates [LiLn(PO3)4] (Ln = Tb, Ho, Yb) and their structural, optical, and electronic properties

✍ Scribed by Ming Fang; Wen-Dan Cheng; Zhi Xie; Hao Zhang; Dan Zhao; Wei-Long Zhang; Song-Lin Yang

• Publisher: Elsevier Science
• Year: 2008
• Tongue: English
• Weight: 313 KB
• Volume: 891
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2008.02.032

✦ Synopsis

The structural, optical, and electronic properties of a series of lithium rare earth polyphosphates [LiLn(PO 3 ) 4 ] [Ln = Tb(1), Ho(2), Yb(3)] have been investigated by means of single-crystal X-ray diffraction, spectroscopic measurements and calculations of energy-band structures, density of states, and optical response functions by density functional methods. These LiLn(PO 3 ) 4 systems are monoclinic with space group C2/c and Z = 4. Their unit-cell parameters decrease as the ionic radius of Ln 3+ decreases (Tb 3+ > Ho 3+ > Yb 3+ ). Both (PO 4 ) 3À zig-zag chains and infinite chains formed by the alternate connection of LnO 8 polyhedra and LiO 4 tetrahedra run parallel to the b-axis in the structure. The energy-band structures, density of states, the chemical bonds, and optical properties have been investigated by density functional methods for LiYb(PO 3 ) 4 .