MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), and four equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(1), and three equivalent Si(2) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(3), three equivalent Si(1), and three equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(2), three equivalent Mg(3), one Si(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), three equivalent Mg(2), three equivalent Mg(3), one Si(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), four equivalent Mg(1), one Si(1), and one Si(3) atom.
MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), and four equivalent Si(3) atoms. The Mg(1)-Si(1) bond length is 3.05 Å. The Mg(1)-Si(2) bond length is 2.82 Å. There are a spread of Mg(1)-Si(3) bond distances ranging from 2.83-3.08 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(1), and three equivalent Si(2) atoms. The Mg(2)-Si(3) bond length is 2.73 Å. There is one shorter (2.82 Å) and one longer (2.83 Å) Mg(2)-Si(1) bond length. There are a spread of Mg(2)-Si(2) bond distances ranging from 2.77-3.03 Å. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(3), three equivalent Si(1), and three equivalent Si(2) atoms. The Mg(3)-Si(3) bond length is 2.70 Å. There are a spread of Mg(3)-Si(1) bond distances ranging from 2.74-2.86 Å. There are a spread of Mg(3)-Si(2) bond distances ranging from 2.80-3.05 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(2), three equivalent Mg(3), one Si(2), and one Si(3) atom. The Si(1)-Si(2) bond length is 2.48 Å. The Si(1)-Si(3) bond length is 2.46 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), three equivalent Mg(2), three equivalent Mg(3), one Si(1), and one Si(2) atom. The Si(2)-Si(2) bond length is 2.38 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), four equivalent Mg(1), one Si(1), and one Si(3) atom. The Si(3)-Si(3) bond length is 2.46 Å.