Materials Data on MnCoSi by Materials Project

Abstract

MnCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to five equivalent Si4- atoms to form distorted MnSi5 square pyramids that share corners with eight equivalent MnSi5 square pyramids, corners with eight equivalent CoSi4 tetrahedra, edges with six equivalent MnSi5 square pyramids, and edges with six equivalent CoSi4 tetrahedra. There are a spread of Mn–Si bond distances ranging from 2.51–2.54 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent MnSi5 square pyramids, corners with eight equivalent CoSi4 tetrahedra, edges with six equivalent MnSi5 square pyramids, and edges with two equivalent CoSi4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.29 Å) Co–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Mn2+ and four equivalent Co2+ atoms.