Materials Data on MgSi by Materials Project

Abstract

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.95 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.91 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.