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The length and energy of bonds in the complex anions of silicon formed in KF−KCl−K 2 SiF 6  and KF−KCl−K 2 SiF 6 –SiO 2  melts were evaluated using the method of first-principles molecular dynamics, accomplished by means of the Siesta program. The effect of K +  (from the second coordination sphere) on the stability of these complexes was studied. The bond lengths in the silicon complexes was found to change with increasing amount of the potas­sium ions. It was established that the following complexes [SiO 4 ] 4- , [SiO 3 F] 3-  and [SiF 6 ] 2-  are the most stable in KF−KCl−K 2 SiF 6  and KF−KCl–K 2 SiF 6 –SiO 2  melts. The [SiO 4 ] 4-  and [SiF 6 ] 2-  complexes are thermally stable in the molten salt in the temperature range of 923–1073 K, whereas the [SiF 7 ] 3-  structure, which is typical for the lattice of crystalline 3 SiF 7 , is unstable in this tempera­ture range. In the KF−KCl−K 2 SiF 6 −SiO 2  melts, conditions above 1043 K were created allowing the transformation of [SiО 3 F] 3-  into [SiO 4 ] 4- . Within the studied temperature mode, the Si–F bond length is in the range 1.5–1.9 A and the Si–O bond lengths is 1.5–1.7 A. The obtained results are in a good agree­ment with in situ data of Raman spectroscopy for the KF−KCl−K 2 SiF 6  and KF–KCl–K 2 SiF 6 –SiO 2  melts.

DFT-based calculations of silicon complex structures in the KF-KCl-K2SiF6 and KF-KCl-K2SiF6-SiO2 melts