Ab initio molecular dynamics simulations and Raman spectra of the YbCl3 - KCl and Yb2O3 - YbCl3 - KCl ionic melts

Electrical Conductivity, Liquidus Temperatures and Raman Spectra of YbCl3–KCl–Yb2O3 and YbCl3–KCl–NaCl–Yb2O3 Systems

“…This band has been assigned to the stretching vibration of the Yb-Cl bond in the [YbCl 6 ] octahedrons, which are interconnected through bridging chlorine anions to form more complex groups. 19,40 It was seen that under isothermal conditions, the spectral characteristics of the octahedral species [YbCl 6 ] in the 0.493YbCl 3 -0.507KCl melt (the maximum of the vibrational band at 279 cm −1 , the shoulder at 235 cm −1 at 650 °C) 19 are similar to those for the 0.5YbCl 3 -0.25KCl-0.25NaCl melt. This similarity indicates that the partial replacement of potassium cations with sodium ones has no noticeable effect on the Raman spectral characteristics of ytterbiumcontaining groups.…”

“…Spectra recorded in the range of 50-700 cm −1 (Fig. 10) demonstrate only the known 19 characteristic frequencies of ytterbium oxychloride YbОCl (86, 140, 269, 520 cm −1 ) without any signs of the vibrational frequencies of ytterbium oxide. Weak Raman peaks at 59, 73 and 107 cm −1 could be interpreted as phonon vibrations of the remains of the chloride composition when the ytterbium oxychloride precipitates.…”

“…The similar results of studying the structure of ytterbiumcontaining melts have been presented recently. 19 According to these data, octahedral [YbCl 6 ] is the most common species in YbCl 3 -KCl chloride melts. Evidence on the formation of [OYb 3 Cl n ] associates in oxide-chloride Yb 2 O 3 -YbCl 3 -KCl melts containing up to 2 mol% Yb 2 O 3 was found.…”

Electrical Conductivity of GdCl3-Gd2O3 Molten System

“…A comparative analysis of the spectra of the YbCl 3 -KCl, YbCl 3 -KCl-Yb 2 O 3 and GdCl 3 -KCl, GdCl 3 -KCl-Gd 2 O 3 melts, with practically the same RE chloride content, 13,24,39 reveals that the vibrational frequencies of the Yb-Cl and Yb-O bonds lie in the higher frequency region compared with the vibrational frequencies of the Gd-Cl and Gd-O bonds (280, 447 and 248, 374 cm −1 , correspondingly). Here the smaller radius of the Yb 3+ cation compared to that of Gd 3+ leads to the increase in the rigidity of the bonds in ionic groups.…”

“…Raman spectra were recorded in the range 150-900 cm −1 , and normalized intensities were calculated as described in Ref. 24.…”