MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to three equivalent Si(2) and three equivalent Si(5) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Si(6), three equivalent Si(1), and three equivalent Si(5) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(4), three equivalent Si(6), and three equivalent Si(7) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Si(8), three equivalent Si(2), and three equivalent Si(3) atoms. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mg(3), three equivalent Mg(2), one Si(5), and three equivalent Si(6) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(4), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to three equivalent Mg(4), one Si(2), one Si(4), and three equivalent Si(8) atoms. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to two equivalent Mg(3), one Si(3), and three equivalent Si(7) atoms. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), and one Si(1) atom. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to two equivalent Mg(2), three equivalent Mg(3), one Si(7), and three equivalent Si(1) atoms. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to three equivalent Mg(3), one Si(6), one Si(8), and three equivalent Si(4) atoms. In the eighth Si site, Si(8) is bonded in a 5-coordinate geometry to two equivalent Mg(4), one Si(7), and three equivalent Si(3) atoms.
MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to three equivalent Si(2) and three equivalent Si(5) atoms. There are a spread of Mg(1)-Si(2) bond distances ranging from 2.70-2.82 Å. There are a spread of Mg(1)-Si(5) bond distances ranging from 2.74-2.86 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Si(6), three equivalent Si(1), and three equivalent Si(5) atoms. There is one shorter (2.87 Å) and one longer (2.91 Å) Mg(2)-Si(6) bond length. There are a spread of Mg(2)-Si(1) bond distances ranging from 2.87-2.95 Å. There are a spread of Mg(2)-Si(5) bond distances ranging from 2.77-2.87 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(4), three equivalent Si(6), and three equivalent Si(7) atoms. There is one shorter (2.83 Å) and one longer (2.86 Å) Mg(3)-Si(1) bond length. There is one shorter (2.77 Å) and one longer (2.87 Å) Mg(3)-Si(4) bond length. There are a spread of Mg(3)-Si(6) bond distances ranging from 2.84-2.91 Å. There are a spread of Mg(3)-Si(7) bond distances ranging from 2.83-2.93 Å. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Si(8), three equivalent Si(2), and three equivalent Si(3) atoms. There is one shorter (2.80 Å) and one longer (2.96 Å) Mg(4)-Si(8) bond length. There are a spread of Mg(4)-Si(2) bond distances ranging from 2.76-2.99 Å. There are a spread of Mg(4)-Si(3) bond distances ranging from 2.87-2.92 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mg(3), three equivalent Mg(2), one Si(5), and three equivalent Si(6) atoms. The Si(1)-Si(5) bond length is 2.52 Å. There are a spread of Si(1)-Si(6) bond distances ranging from 2.48-2.84 Å. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(4), and one Si(3) atom. The Si(2)-Si(3) bond length is 2.59 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to three equivalent Mg(4), one Si(2), one Si(4), and three equivalent Si(8) atoms. The Si(3)-Si(4) bond length is 2.43 Å. There are a spread of Si(3)-Si(8) bond distances ranging from 2.49-2.84 Å. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to two equivalent Mg(3), one Si(3), and three equivalent Si(7) atoms. There are a spread of Si(4)-Si(7) bond distances ranging from 2.46-2.82 Å. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), and one Si(1) atom. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to two equivalent Mg(2), three equivalent Mg(3), one Si(7), and three equivalent Si(1) atoms. The Si(6)-Si(7) bond length is 2.55 Å. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to three equivalent Mg(3), one Si(6), one Si(8), and three equivalent Si(4) atoms. The Si(7)-Si(8) bond length is 2.51 Å. In the eighth Si site, Si(8) is bonded in a 5-coordinate geometry to two equivalent Mg(4), one Si(7), and three equivalent Si(3) atoms.