Materials Data on Al17(Re2Si)2 by Materials Project

Abstract

Al17(Re2Si)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 11-coordinate geometry to nine Al and two equivalent Si atoms. There are a spread of Re–Al bond distances ranging from 2.50–2.98 Å. Both Re–Si bond lengths are 2.50 Å. In the second Re site, Re is bonded to eleven Al and one Si atom to form distorted ReAl11Si cuboctahedra that share a cornercorner with one AlRe2Si2 cuboctahedra, corners with five equivalent ReAl11Si cuboctahedra, and a faceface with one ReAl11Si cuboctahedra. There are a spread of Re–Al bond distances ranging from 2.51–2.95 Å. The Re–Si bond length is 2.51 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Re and one Al atom. The Al–Al bond length is 2.92 Å. In the second Al site, Al is bonded to two equivalent Re and two equivalent Si atoms to form distorted AlRe2Si2 cuboctahedra that share corners with two equivalent ReAl11Si cuboctahedra. Both Al–Si bond lengths are 2.61 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to three Re, one Al, and one Si atom. The Al–Al bond length is 2.98 Å. The Al–Si bond length is 2.64 Å. In the fourth Al site, Al is bonded in a distorted single-bond geometry to one Re atom. In the fifth Al site, Al is bonded in a 1-coordinate geometry to three Re and two equivalent Al atoms. Both Al–Al bond lengths are 2.75 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Re and ten Al atoms. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Re and one Si atom. The Al–Si bond length is 2.89 Å. In the eighth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Re and four equivalent Si atoms. All Al–Si bond lengths are 3.02 Å. Si is bonded in a 11-coordinate geometry to three Re, seven Al, and one Si atom. The Si–Si bond length is 2.52 Å.