MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(6), two equivalent Si(2), and three equivalent Si(5) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and two equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(5), and three equivalent Si(2) atoms. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(4), one Si(6), and two equivalent Si(3) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(2), three equivalent Mg(5), one Si(3), and one Si(5) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(6), one Si(2), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(5), three equivalent Mg(2), one Si(2), and one Si(6) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(6), two equivalent Mg(3), one Si(3), and one Si(5) atom.
MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. The Mg(1)-Si(3) bond length is 2.99 Å. The Mg(1)-Si(6) bond length is 2.77 Å. There is one shorter (2.94 Å) and one longer (2.95 Å) Mg(1)-Si(1) bond length. There is one shorter (2.76 Å) and one longer (2.80 Å) Mg(1)-Si(4) bond length. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(6), two equivalent Si(2), and three equivalent Si(5) atoms. The Mg(2)-Si(6) bond length is 2.74 Å. There is one shorter (2.81 Å) and one longer (2.90 Å) Mg(2)-Si(2) bond length. There are a spread of Mg(2)-Si(5) bond distances ranging from 2.85-2.97 Å. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and two equivalent Si(6) atoms. The Mg(3)-Si(1) bond length is 2.98 Å. The Mg(3)-Si(3) bond length is 2.87 Å. The Mg(3)-Si(4) bond length is 2.78 Å. The Mg(3)-Si(5) bond length is 2.77 Å. There is one shorter (2.86 Å) and one longer (2.96 Å) Mg(3)-Si(6) bond length. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. The Mg(4)-Si(3) bond length is 2.85 Å. The Mg(4)-Si(6) bond length is 2.87 Å. There is one shorter (2.81 Å) and one longer (2.95 Å) Mg(4)-Si(1) bond length. There is one shorter (2.72 Å) and one longer (2.91 Å) Mg(4)-Si(4) bond length. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(5), and three equivalent Si(2) atoms. The Mg(5)-Si(3) bond length is 2.90 Å. There is one shorter (2.82 Å) and one longer (2.91 Å) Mg(5)-Si(5) bond length. There is one shorter (2.76 Å) and two longer (2.89 Å) Mg(5)-Si(2) bond lengths. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(4), one Si(6), and two equivalent Si(3) atoms. The Mg(6)-Si(1) bond length is 2.78 Å. The Mg(6)-Si(2) bond length is 2.89 Å. The Mg(6)-Si(4) bond length is 2.92 Å. The Mg(6)-Si(6) bond length is 2.98 Å. There is one shorter (2.76 Å) and one longer (2.84 Å) Mg(6)-Si(3) bond length. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(4) atoms. There is one shorter (2.42 Å) and one longer (2.58 Å) Si(1)-Si(4) bond length. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(2), three equivalent Mg(5), one Si(3), and one Si(5) atom. The Si(2)-Si(3) bond length is 2.41 Å. The Si(2)-Si(5) bond length is 2.49 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(6), one Si(2), and one Si(6) atom. The Si(3)-Si(6) bond length is 2.47 Å. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(5), three equivalent Mg(2), one Si(2), and one Si(6) atom. The Si(5)-Si(6) bond length is 2.41 Å. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(6), two equivalent Mg(3), one Si(3), and one Si(5) atom.