Theoretical Study of Mixed LiLnX4(Ln = La, Dy; X = F, Cl, Br, I) Rare Earth/Alkali Halide Complexes

2000 ◽  
Vol 39 (26) ◽  
pp. 6001-6008 ◽  
Author(s):  
Cornelis Petrus Groen ◽  
Ad Oskam ◽  
Attila Kovács
Keyword(s):  
Rare Earth ◽  
Alkali Halide ◽  
Theoretical Study ◽  
Halide Complexes

Theoretical study of phase forming of NaZn13-type rare-earth intermetallics

2002 ◽  
Vol 15 (2) ◽  
pp. 109-120 ◽  
Author(s):  
Hong Chang ◽  
Nanxian Chen ◽  
Jingkui Liang ◽  
Guanghui Rao
Keyword(s):  
Rare Earth ◽  
Theoretical Study ◽  
Rare Earth Intermetallics

Low-frequency Raman spectra of kaolinite/alkali halide complexes

1998 ◽  
Vol 13 (4) ◽  
pp. 233-243 ◽  
Author(s):  
K.H Michaelian ◽  
S.L Zhang ◽  
S Yariv ◽  
I Lapides
Keyword(s):  
Raman Spectra ◽  
Alkali Halide ◽  
Low Frequency ◽  
Halide Complexes

Theoretical Study of Far-Infrared Spectra of Some Palladium and Platinum Halide Complexes

2002 ◽  
Vol 106 (15) ◽  
pp. 3819-3822 ◽  
Author(s):  
Lin Zhang ◽  
Hua Wei ◽  
Yu Zhang ◽  
Zijian Guo ◽  
Longgen Zhu
Keyword(s):  
Infrared Spectra ◽  
Theoretical Study ◽  
Far Infrared ◽  
Halide Complexes ◽  
Far Infrared Spectra

Structure of Rare-earth/Alkali Halide Complexes

2001 ◽  
Vol 56 (11) ◽  
pp. 721-724 ◽  
Author(s):  
Z. Akdeniz ◽  
Z. Çiçek Önem ◽  
M. P. Tosia
Keyword(s):  
Rare Earth ◽  
Alkali Halide ◽  
Elevated Temperatures ◽  
Alkali Halides ◽  
Energy Difference ◽  
Alkali Atom ◽  
Complexing Agent ◽  
Coordination State ◽  
Rare Earth Atom ◽  
The Rare Earth

Abstract Vapour complex formation of rare-earth halides with alkali halides strongly increases the volatility of these compounds. We evaluate the structure taken by such complexes having the chemical formulas MRX4, M2RX5 and M3RX6, where X = F or Cl and typically M = Li or Na and R = La. The roles played by the two types of metal atom is investigated in MRX4 complexes by also taking M = K, Rb or Cs and R = Gd or Lu. The main predictions that emerge from our calculations are as follows: (i) in MRX4 a fourfold coordination of the rare-earth atom is accompanied by twofold or threefold coordination of the alkali atom, the energy difference in favour of the twofold-coordination state being about 0.3 eV in the case of the LiF complexing agent but even changing sign as the ionic radius of either the alkali or the halogen is increased; (ii) in M2RX5 a fivefold coordination of the rare-earth atom is energetically more stable than a fourfold one, by again not more than about 0.3 eV; (iii) in M3RX6 the fivefold and sixfold coordinations of the rare-earth atom are energetically competitive; and (iv) in both M2RX5 and M3RX6 each coordination state can be realized in various forms that differ in detail but are close in energy. Bond fluctuations and disorder around the rare-earth atom can be expected to be a general feature at elevated temperatures, both in the vapour and in liquid rare-earth/alkali halide mixtures.

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