Materials Data on Zr2AlSi by Materials Project

Abstract

Zr2AlSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are one shorter (2.82 Å) and two longer (2.98 Å) Zr–Al bond lengths. All Zr–Si bond lengths are 2.80 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. All Zr–Al bond lengths are 2.80 Å. There are one shorter (2.82 Å) and two longer (2.98 Å) Zr–Si bond lengths. Al is bonded in a 9-coordinate geometry to seven Zr and two equivalent Si atoms. Both Al–Si bond lengths are 2.52 Å. Si is bonded in a 9-coordinate geometry to seven Zr and two equivalent Al atoms.