Crystal and Magnetic Structures of Melilite-Type Ba2MnSi2O7.

Melilite-type Ba2MnSi2O7 was synthesized by a standard powder solid-state reaction route, and its magnetic properties were studied at low temperature. The magnetic structure was found to be C-type pointing along the c axis from neutron powder diffraction, which is different from the G-type ordering previously reported in all other 2-2-4-2 melilites with manganese as the B'-site transition metal. Ab initio (density functional theory) and magnetic dipole-dipole calculations were used to understand the magnetic structure by determining the spin supersuperexchange parameters as well as the relative influence of spin-orbit coupling and the magnetic dipole-dipole interactions.