MgSi2 is Magnesium tetraboride-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 10-coordinate geometry to one Mg(2), two equivalent Si(1), two equivalent Si(2), two equivalent Si(4), and three equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Si(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(2), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(1), and three equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Mg(2), three equivalent Mg(1), and three equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 1-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Si(1) atoms.
MgSi2 is Magnesium tetraboride-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 10-coordinate geometry to one Mg(2), two equivalent Si(1), two equivalent Si(2), two equivalent Si(4), and three equivalent Si(3) atoms. The Mg(1)-Mg(2) bond length is 3.21 Å. Both Mg(1)-Si(1) bond lengths are 2.94 Å. Both Mg(1)-Si(2) bond lengths are 3.14 Å. There is one shorter (3.04 Å) and one longer (3.27 Å) Mg(1)-Si(4) bond length. There are two shorter (2.86 Å) and one longer (2.88 Å) Mg(1)-Si(3) bond length. In the second Mg site, Mg(2) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Si(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. Both Mg(2)-Si(1) bond lengths are 2.87 Å. Both Mg(2)-Si(2) bond lengths are 3.04 Å. Both Mg(2)-Si(3) bond lengths are 3.02 Å. There is one shorter (2.68 Å) and one longer (3.12 Å) Mg(2)-Si(4) bond length. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(2), and two equivalent Si(4) atoms. The Si(1)-Si(2) bond length is 2.41 Å. Both Si(1)-Si(4) bond lengths are 2.33 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(1), and three equivalent Si(3) atoms. There are two shorter (2.40 Å) and one longer (2.54 Å) Si(2)-Si(3) bond length. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Mg(2), three equivalent Mg(1), and three equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 1-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Si(1) atoms.