Pavlovskii M. S.1, Sofronova S.N.1
1Kirensky Institute of Physics, Federal Research Center KSC SB, Russian Academy of Sciences, Krasnoyarsk, Russia
Email: ssn@iph.krasn.ru
Using the VASP software package, the principal components of the electric field gradient tensor for nickel and cobalt ions in Co3B2O6, Ni3B2O6, Co2NiB2O6 and Ni2CoB2O6 crystals were calculated. A comparison of the electric field gradient parameters on the Ni and Co ions in each crystal, obtained using experimental and theoretical structural data, suggests that in Ni2CoB2O6, cobalt ions are substituted for nickel ions in the 2a crystallographic position, while in Co2NiB2O6, cobalt ions are substituted for nickel ions in the 2a crystallographic position. Keywords: kotoites, cationic ordering, ab initio calculations.
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