Materials Data on Ti5Ge4 by Materials Project

Abstract

Ge4Ti5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Ge atoms to form distorted TiGe6 octahedra that share corners with four equivalent TiGe6 octahedra, corners with eight equivalent TiGe7 pentagonal bipyramids, and faces with four equivalent TiGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–Ge bond distances ranging from 2.58–2.74 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.53–2.70 Å. In the third Ti site, Ti is bonded to seven Ge atoms to form distorted TiGe7 pentagonal bipyramids that share corners with four equivalent TiGe6 octahedra, corners with six equivalent TiGe7 pentagonal bipyramids, edges with two equivalent TiGe7 pentagonal bipyramids, faces with two equivalent TiGe6 octahedra, and faces with three equivalent TiGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.66–2.94 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ti and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ti and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Ti atoms.