Materials Data on Ce5Si3 by Materials Project

Abstract

Ce5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.11 Å. In the second Ce site, Ce is bonded to six Si atoms to form corner-sharing CeSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.13 Å) and two longer (3.24 Å) Ce–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to ten Ce atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.52 Å.