Materials Data on Ce2Al3Si by Materials Project

Abstract

Ce2Al3Si is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to ten Al and two equivalent Si atoms to form a mixture of edge and face-sharing CeAl10Si2 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.22–3.31 Å. Both Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded to eight Al and four equivalent Si atoms to form a mixture of edge and face-sharing CeAl8Si4 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.16–3.27 Å. All Ce–Si bond lengths are 3.21 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are two shorter (2.53 Å) and one longer (2.54 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six Ce, one Al, and two equivalent Si atoms. Both Al–Si bond lengths are 2.48 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to six Ce, two equivalent Al, and one Si atom. The Al–Si bond length is 2.46 Å. Si is bonded in a 3-coordinate geometry to six Ce and three Al atoms.