Simulating Magnetic Ordering and Exchange Interactions in Ni2Co(BO3)2

First-principles calculations of the structural and magnetic properties of kotoite Ni2Co(BO3)2 are carried out. The minimization of the lattice parameters shows the values to be in good agreement with the experimental data (the difference is less than 1%). The atomic coordinates are calculated. Cobaltions are found tending to occupy position 2a and nickel ions tending to occupy position 4f. The same magnetic cell as in Ni3(BO3)2, but quadrupled in size (2a × b × 2c), found having the minimum exchange energy for Ni2Co(BO3)2. In Ni2Co(BO3)2, the magnetic moments are obtained oriented along the baxis, similar to that in Co3(BO3)2.