Materials Data on Ce6SiNi4 by Materials Project

Abstract

Ce6Ni4Si crystallizes in the hexagonal P6_3/m 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 Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.66–2.98 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five equivalent Ni and two equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.83–3.27 Å. Both Ce–Si bond lengths are 3.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Ni–Si bond length is 2.38 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to six equivalent Ce and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.34 Å. Si is bonded in a distorted q6 geometry to six equivalent Ce and three equivalent Ni atoms.