Materials Data on CaAlSi by Materials Project

Abstract

CaAlSi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.43 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.42 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.25 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.24 Å) Ca–Al bond lengths. There are three shorter (3.25 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fifth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.09 Å) and three longer (3.10 Å) Ca–Al bond lengths. All Ca–Si bond lengths are 3.35 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fourth Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fifth Si site, Si is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Al atoms.