Materials Data on Sc2Mn3Si by Materials Project

Abstract

Sc2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, nine equivalent Mn, and three equivalent Si atoms. There are one shorter (2.98 Å) and three longer (3.04 Å) Sc–Sc bond lengths. There are six shorter (2.88 Å) and three longer (2.90 Å) Sc–Mn bond lengths. All Sc–Si bond lengths are 2.89 Å. Mn is bonded to six equivalent Sc, four equivalent Mn, and two equivalent Si atoms to form distorted MnSc6Mn4Si2 cuboctahedra that share corners with four equivalent SiSc6Mn6 cuboctahedra, corners with fourteen equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent MnSc6Mn4Si2 cuboctahedra, faces with six equivalent SiSc6Mn6 cuboctahedra, and faces with twelve equivalent MnSc6Mn4Si2 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.51 Å. Si is bonded to six equivalent Sc and six equivalent Mn atoms to form SiSc6Mn6 cuboctahedra that share corners with twelve equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent SiSc6Mn6 cuboctahedra, faces with two equivalent SiSc6Mn6 cuboctahedra, and faces with eighteen equivalent MnSc6Mn4Si2 cuboctahedra.