Materials Data on TiSiRu by Materials Project

Abstract

TiRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five Si4- atoms to form TiSi5 trigonal bipyramids that share corners with five equivalent TiSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two equivalent TiSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.63–2.68 Å. In the second Ti2+ site, Ti2+ is bonded to five Si4- atoms to form distorted TiSi5 square pyramids that share corners with six RuSi4 tetrahedra, corners with five equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are two shorter (2.63 Å) and three longer (2.64 Å) Ti–Si bond lengths. In the third Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.63–2.88 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two equivalent RuSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two RuSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are a spread of Ru–Si bond distances ranging from 2.41–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti2+ and six Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti2+ and three Ru2+ atoms.