Materials Data on ScMnSi by Materials Project

Abstract

ScMnSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc2+ is bonded to five Si4- atoms to form ScSi5 square pyramids that share corners with ten equivalent ScSi5 square pyramids, corners with six equivalent MnSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent MnSi4 tetrahedra. There are one shorter (2.72 Å) and four longer (2.74 Å) Sc–Si bond lengths. Mn2+ is bonded to four Si4- atoms to form distorted MnSi4 tetrahedra that share corners with six equivalent ScSi5 square pyramids, corners with ten equivalent MnSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent MnSi4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.58 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc2+ and six equivalent Mn2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Sc2+ and three equivalent Mn2+ atoms.