Materials Data on TiCoSi by Materials Project
TiCoSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti2+ is bonded to five Si4- atoms to form distorted TiSi5 square pyramids that share corners with ten equivalent TiSi5 square pyramids, corners with six equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with six equivalent CoSi4 tetrahedra. There are four shorter (2.57 Å) and one longer (2.62 Å) Ti–Si bond lengths. Co2+ is bonded to four Si4- atoms to form distorted CoSi4 tetrahedra that share corners with six equivalent TiSi5 square pyramids, corners with ten equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with two equivalent CoSi4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.36 Å) Co–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 Ti2+ and six equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ti2+ and three equivalent Co2+ atoms.