Materials Data on Zr5Si3 by Materials Project

Abstract

Zr5Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Si4- atoms to form distorted face-sharing ZrSi6 octahedra. There are a spread of Zr–Si bond distances ranging from 2.73–2.88 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Zr–Si bond lengths. In the third Zr+2.40+ site, Zr+2.40+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.64 Å) and two longer (2.74 Å) Zr–Si bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Zr–Si bond lengths. In the fifth Zr+2.40+ site, Zr+2.40+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.80 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to seven Zr+2.40+ atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom. The Si–Si bond length is 2.36 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom.