On Magnetic and Crystal Structures of NiO and MnO

Abstract

The magnetic and crystal structures of manganese and nickel monoxides have been studied by high-resolution neutron diffraction. The known 1$k$-structures based on the single propagation vector $\left[\tfrac{1}{2}\ \tfrac{1}{2}\ \tfrac{1}{2}\right]$ for the parent paramagnetic space group $Fm\bar{3}m$ are forced to have monoclinic magnetic symmetry and are not possible in rhombohedral symmetry. However, the monoclinic distortions from the rhombohedral $R\bar{3}m$ metric allowed by symmetry are very small, and the explicit monoclinic splittings of the diffraction peaks have not been experimentally observed. We analyze the magnetic crystallographic models metrically compatible with our experimental data in full detail by using the isotropy subgroup representation approach, including rhombohedral solutions based on the propagation vector star $\left\{ \left[\tfrac{1}{2}\ \tfrac{1}{2}\ \tfrac{1}{2}\right],\ \left[-\tfrac{1}{2}\ \tfrac{1}{2}\ \tfrac{1}{2}\right],\ \left[\tfrac{1}{2}\ -\tfrac{1}{2}\ \tfrac{1}{2}\right],\ \left[\tfrac{1}{2}\ \tfrac{1}{2}\ -\tfrac{1}{2}\right] \right\}$. Although the full star rhombohedral $R\bar{3}c$ structure can equally well fit our diffraction data for NiO, we conclude that the best solution for the crystal and magnetic structures for NiO and MnO is the 1$k$-monoclinic model with the magnetic space group $C_c2/c$ (BNS 15.90, UNI symbol $C2/c.1'_c[C2/m]$).