Materials Data on Zr5Si3 by Materials Project

Abstract

Zr5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent ZrSi6 octahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent ZrSi5 trigonal bipyramids, and faces with four equivalent ZrSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Zr–Si bond distances ranging from 2.74–3.00 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Si4- atoms to form distorted ZrSi6 octahedra that share corners with six equivalent ZrSi6 octahedra, corners with twelve equivalent ZrSi5 trigonal bipyramids, edges with three equivalent ZrSi6 octahedra, faces with two equivalent ZrSi6 octahedra, and faces with six equivalent ZrSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. All Zr–Si bond lengths are 2.84 Å. Si4- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.