Materials Data on LaAlSi by Materials Project

Abstract

AlSiLa is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing LaAl6Si6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Al bond lengths. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Si bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Al–La bond lengths. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. The Si–Al bond length is 2.46 Å. In the second Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Al atoms. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths. In the fourth Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths.