Materials Data on TiCoSi by Materials Project

Abstract

TiCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 square pyramids that share corners with eight equivalent TiSi5 square pyramids, corners with eight equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with six equivalent CoSi4 tetrahedra. There are two shorter (2.61 Å) and three longer (2.63 Å) Ti–Si bond lengths. Co2+ is bonded to four equivalent Si4- atoms to form distorted CoSi4 tetrahedra that share corners with eight equivalent TiSi5 square pyramids, corners with eight equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.34 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Co2+ atoms.