MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Si(2), and six equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Si(2), and six equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), one Si(2), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(1), one Si(1), and three equivalent Si(2) atoms.
MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Si(2), and six equivalent Si(1) atoms. Both Mg(1)-Mg(2) bond lengths are 3.01 Å. There are two shorter (2.83 Å) and two longer (2.90 Å) Mg(1)-Si(2) bond lengths. There are a spread of Mg(1)-Si(1) bond distances ranging from 2.91-3.15 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Si(2), and six equivalent Si(1) atoms. Both Mg(2)-Si(2) bond lengths are 3.00 Å. There are a spread of Mg(2)-Si(1) bond distances ranging from 2.86-3.05 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.45 Å. There is one shorter (2.40 Å) and one longer (2.49 Å) Si(1)-Si(1) bond length. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(1), one Si(1), and three equivalent Si(2) atoms. There are a spread of Si(2)-Si(2) bond distances ranging from 2.40-2.62 Å.