Materials Data on Y5Si4 by Materials Project

Abstract

Y5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.03 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.68 Å. In the third Y site, Y is bonded to six Si atoms to form distorted corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.92–3.27 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.52 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom.