Materials Data on LaMgSi2 by Materials Project

Abstract

MgLaSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.79 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.16–3.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. All Si–La bond lengths are 3.24 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–La bond lengths are 3.24 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. The Si–Si bond length is 2.34 Å.