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 three equivalent Si(1) and three equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(3), and three equivalent Si(2) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two 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(2), two equivalent Mg(3), three equivalent Mg(1), one Si(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(3), three equivalent Mg(2), one Si(2), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(2), three equivalent Mg(1), one Si(1), and one Si(2) 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 three equivalent Si(1) and three equivalent Si(3) atoms. There are a spread of Mg(1)-Si(1) bond distances ranging from 2.86-2.89 Å. There is one shorter (2.73 Å) and two longer (2.86 Å) Mg(1)-Si(3) bond lengths. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(3), and three equivalent Si(2) atoms. The Mg(2)-Si(1) bond length is 2.76 Å. There is one shorter (2.81 Å) and one longer (3.01 Å) Mg(2)-Si(3) bond length. There are a spread of Mg(2)-Si(2) bond distances ranging from 2.77-2.94 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. The Mg(3)-Si(3) bond length is 2.86 Å. There is one shorter (2.80 Å) and one longer (2.86 Å) Mg(3)-Si(1) bond length. There is one shorter (2.77 Å) and one longer (2.84 Å) Mg(3)-Si(2) bond length. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Si(1), and one Si(3) atom. The Si(1)-Si(1) bond length is 2.37 Å. The Si(1)-Si(3) bond length is 2.42 Å. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(3), three equivalent Mg(2), one Si(2), and one Si(3) atom. The Si(2)-Si(2) bond length is 2.44 Å. The Si(2)-Si(3) bond length is 2.40 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(2), three equivalent Mg(1), one Si(1), and one Si(2) atom.