Materials Data on Mg4AlSi3 by Materials Project

Abstract

Mg4AlSi3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to one Al and five Si atoms. The Mg–Al bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.97 Å. Al is bonded in a 5-coordinate geometry to four equivalent Mg and five Si atoms. There are four shorter (2.60 Å) and one longer (2.80 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight equivalent Mg and one Al atom. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Mg, two equivalent Al, and one Si atom. The Si–Si bond length is 2.46 Å.