A Series of Lithium Rare Earth Polyphosphates [LiLn(PO₃)₄] (Ln = La, Eu, Gd) and Their Structural, Optical, and Electronic Properties

Abstract

The structural, optical, and electronic properties of a series of lithium rare earth polyphosphates [LiLn(PO 3 ) 4 ] [Ln = La (1), Eu (2), Gd (3)] have been investigated by means of single-crystal X-ray diffraction, elemental analyses, and spectroscopic measurements, as well as calculations of energyband 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+ de-

Synthesis and Structural Characterization of Yttrium Polyphosphates AY(PO3)4 (A = Rb, Tl, Cs) and Site‐selective Spectroscopy of Eu3+ Doped Samples

“…This is effectively observed for sodium and lithium long‐chain polyphosphates. The shorter inter‐cationic distances in NaEu(PO 4 ) 3 28 and LiEu(PO 4 ) 3 29 are equal to 5.93 and 6.626 Å, respectively. It is worth noticing that all the lithium long‐chain polyphosphates belong to the type I (monoclinic, C 2/ c ) whereas those of sodium exhibit the type II structure (monoclinic, P 2 1 / n ).…”

Low-permittivity LiLn(PO 3) 4 (Ln = La, Sm, Eu) dielectric ceramics for microwave/millimeter-wave communication

“…The first-principles calculations were performed within density functional theory using the projector augmented plane-wave (PAW) method, implemented in the Vienna ab initio simulation package (VASP) [34]. For the exchange-correlation potential, the generalized gradient approximation (GGA) proposed by Perdew, Burke, and Ernzerhof was employed [35]. The plane wave cutoff energy was set to 550 eV [36].…”

[M(OH)2]3(IO3)(SeO4)·H2O (M = Ga and In): metal iodate–selenate nonlinear optical materials with a hexagonal tungsten oxide-type topology

“…The reason may be that the conventional DFT-GGA-PBE functional could not describe the band gaps very accurately. [82][83][84][85][86] Since compounds 1 and 2 showed similar partial density of states (PDOS) graphs (Fig. S9 †), compound 2 was picked as the representative for detailed illustration.…”