Materials Data on TiSiRu by Materials Project

Abstract

TiRuSi 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 RuSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with six equivalent RuSi4 tetrahedra. There are four shorter (2.71 Å) and one longer (2.74 Å) Ti–Si bond lengths. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent TiSi5 square pyramids, corners with eight equivalent RuSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with two equivalent RuSi4 tetrahedra. There are a spread of Ru–Si bond distances ranging from 2.40–2.43 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Ru2+ atoms.