Materials Data on AlCrGe by Materials Project

Abstract

CrAlGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to six Al and four equivalent Ge atoms. There are two shorter (2.69 Å) and four longer (2.77 Å) Cr–Al bond lengths. All Cr–Ge bond lengths are 2.55 Å. In the second Cr site, Cr is bonded in a distorted q6 geometry to four Al and six Ge atoms. All Cr–Al bond lengths are 2.54 Å. There are two shorter (2.72 Å) and four longer (2.76 Å) Cr–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two equivalent Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to five Cr, three equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are two shorter (2.73 Å) and one longer (2.78 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. Both Ge–Cr bond lengths are 2.55 Å. Both Ge–Al bond lengths are 2.57 Å. Both Ge–Ge bond lengths are 2.73 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are a spread of Ge–Cr bond distances ranging from 2.55–2.76 Å. The Ge–Al bond length is 2.57 Å. The Ge–Ge bond length is 2.78 Å.