Materials Data on Zr3Ti2Si3 by Materials Project

Si3Ti2Zr3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent TiSi6 octahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent ZrSi5 trigonal bipyramids, and faces with four equivalent TiSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Zr–Si bond distances ranging from 2.73–2.90 Å. Ti3+ is bonded to six equivalent Si4- atoms to form distorted TiSi6 octahedra that share corners with six equivalent TiSi6 octahedra, corners with twelve equivalent ZrSi5 trigonal bipyramids, edges with three equivalent TiSi6 octahedra, faces with two equivalent TiSi6 octahedra, and faces with six equivalent ZrSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. All Ti–Si bond lengths are 2.74 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ti3+ atoms.