MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Si(10), one Si(9), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Si(10), one Si(2), one Si(5), one Si(7), and one Si(8) atom. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(11), one Si(9), two equivalent Si(3), and two equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(12), one Si(7), two equivalent Si(1), and two equivalent Si(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(11), two equivalent Si(2), and two equivalent Si(5) atoms. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(12), one Si(8), two equivalent Si(3), and two equivalent Si(6) atoms. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(1), one Si(10), one Si(2), one Si(5), and one Si(7) atom. In the eighth Mg site, Mg(8) is bonded in a 6-coordinate geometry to one Si(3), one Si(5), two equivalent Si(11), and two equivalent Si(8) atoms. In the ninth Mg site, Mg(9) is bonded in a 6-coordinate geometry to one Si(4), one Si(6), two equivalent Si(12), and two equivalent Si(9) atoms. In the tenth Mg site, Mg(10) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(10), and two equivalent Si(7) atoms. In the eleventh Mg site, Mg(11) is bonded in a 6-coordinate geometry to one Si(2), one Si(6), two equivalent Si(11), and two equivalent Si(8) atoms. In the twelfth Mg site, Mg(12) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(12), and two equivalent Si(9) atoms. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(12), one Mg(7), two equivalent Mg(1), two equivalent Mg(4), one Si(12), and one Si(9) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(11), one Mg(2), one Mg(7), two equivalent Mg(5), one Si(10), and one Si(5) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(12), one Mg(8), two equivalent Mg(3), two equivalent Mg(6), one Si(11), and one Si(8) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(10), one Mg(9), two equivalent Mg(1), two equivalent Mg(4), one Si(12), and one Si(9) atom. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(7), one Mg(8), two equivalent Mg(5), one Si(2), and one Si(7) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(11), one Mg(9), two equivalent Mg(3), two equivalent Mg(6), one Si(11), and one Si(8) atom. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(4), one Mg(7), two equivalent Mg(10), one Si(10), and one Si(5) atom. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(6), two equivalent Mg(11), two equivalent Mg(8), one Si(3), and one Si(6) atom. In the ninth Si site, Si(9) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(12), two equivalent Mg(9), one Si(1), and one Si(4) atom. In the tenth Si site, Si(10) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mg(7), two equivalent Mg(10), one Si(2), and one Si(7) atom. In the eleventh Si site, Si(11) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(5), two equivalent Mg(11), two equivalent Mg(8), one Si(3), and one Si(6) atom. In the twelfth Si site, Si(12) is bonded in a 8-coordinate geometry to one Mg(4), one Mg(6), two equivalent Mg(12), two equivalent Mg(9), one Si(1), and one Si(4) atom.
MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Si(10), one Si(9), two equivalent Si(1), and two equivalent Si(4) atoms. The Mg(1)-Si(10) bond length is 2.74 Å. The Mg(1)-Si(9) bond length is 2.82 Å. There is one shorter (2.86 Å) and one longer (2.89 Å) Mg(1)-Si(1) bond length. There is one shorter (2.92 Å) and one longer (2.96 Å) Mg(1)-Si(4) bond length. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Si(10), one Si(2), one Si(5), one Si(7), and one Si(8) atom. The Mg(2)-Si(10) bond length is 2.94 Å. The Mg(2)-Si(2) bond length is 3.04 Å. The Mg(2)-Si(5) bond length is 3.03 Å. The Mg(2)-Si(7) bond length is 2.95 Å. The Mg(2)-Si(8) bond length is 2.77 Å. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(11), one Si(9), two equivalent Si(3), and two equivalent Si(6) atoms. The Mg(3)-Si(11) bond length is 2.72 Å. The Mg(3)-Si(9) bond length is 2.71 Å. There is one shorter (2.86 Å) and one longer (3.02 Å) Mg(3)-Si(3) bond length. There is one shorter (2.88 Å) and one longer (3.03 Å) Mg(3)-Si(6) bond length. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(12), one Si(7), two equivalent Si(1), and two equivalent Si(4) atoms. The Mg(4)-Si(12) bond length is 2.80 Å. The Mg(4)-Si(7) bond length is 2.74 Å. There is one shorter (2.87 Å) and one longer (2.92 Å) Mg(4)-Si(1) bond length. There is one shorter (2.93 Å) and one longer (2.98 Å) Mg(4)-Si(4) bond length. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(11), two equivalent Si(2), and two equivalent Si(5) atoms. The Mg(5)-Si(11) bond length is 2.65 Å. There is one shorter (2.71 Å) and one longer (2.72 Å) Mg(5)-Si(2) bond length. There is one shorter (2.71 Å) and one longer (2.72 Å) Mg(5)-Si(5) bond length. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(12), one Si(8), two equivalent Si(3), and two equivalent Si(6) atoms. The Mg(6)-Si(12) bond length is 2.71 Å. The Mg(6)-Si(8) bond length is 2.82 Å. There is one shorter (2.85 Å) and one longer (2.88 Å) Mg(6)-Si(3) bond length. There is one shorter (2.86 Å) and one longer (2.89 Å) Mg(6)-Si(6) bond length. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(1), one Si(10), one Si(2), one Si(5), and one Si(7) atom. The Mg(7)-Si(1) bond length is 2.77 Å. The Mg(7)-Si(10) bond length is 3.02 Å. The Mg(7)-Si(2) bond length is 2.92 Å. The Mg(7)-Si(5) bond length is 2.93 Å. The Mg(7)-Si(7) bond length is 3.01 Å. In the eighth Mg site, Mg(8) is bonded in a 6-coordinate geometry to one Si(3), one Si(5), two equivalent Si(11), and two equivalent Si(8) atoms. The Mg(8)-Si(3) bond length is 2.78 Å. The Mg(8)-Si(5) bond length is 2.73 Å. There is one shorter (2.93 Å) and one longer (2.98 Å) Mg(8)-Si(11) bond length. There is one shorter (2.86 Å) and one longer (2.95 Å) Mg(8)-Si(8) bond length. In the ninth Mg site, Mg(9) is bonded in a 6-coordinate geometry to one Si(4), one Si(6), two equivalent Si(12), and two equivalent Si(9) atoms. The Mg(9)-Si(4) bond length is 2.74 Å. The Mg(9)-Si(6) bond length is 2.71 Å. There is one shorter (2.88 Å) and one longer (2.98 Å) Mg(9)-Si(12) bond length. There is one shorter (2.89 Å) and one longer (3.01 Å) Mg(9)-Si(9) bond length. In the tenth Mg site, Mg(10) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(10), and two equivalent Si(7) atoms. The Mg(10)-Si(4) bond length is 2.68 Å. There is one shorter (2.70 Å) and one longer (2.72 Å) Mg(10)-Si(10) bond length. Both Mg(10)-Si(7) bond lengths are 2.71 Å. In the eleventh Mg site, Mg(11) is bonded in a 6-coordinate geometry to one Si(2), one Si(6), two equivalent Si(11), and two equivalent Si(8) atoms. The Mg(11)-Si(2) bond length is 2.73 Å. The Mg(11)-Si(6) bond length is 2.80 Å. There is one shorter (2.93 Å) and one longer (2.95 Å) Mg(11)-Si(11) bond length. There is one shorter (2.85 Å) and one longer (2.92 Å) Mg(11)-Si(8) bond length. In the twelfth Mg site, Mg(12) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(12), and two equivalent Si(9) atoms. The Mg(12)-Si(1) bond length is 2.85 Å. The Mg(12)-Si(3) bond length is 2.71 Å. There is one shorter (2.87 Å) and one longer (2.88 Å) Mg(12)-Si(12) bond length. There is one shorter (2.88 Å) and one longer (2.89 Å) Mg(12)-Si(9) bond length. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(12), one Mg(7), two equivalent Mg(1), two equivalent Mg(4), one Si(12), and one Si(9) atom. The Si(1)-Si(12) bond length is 2.37 Å. The Si(1)-Si(9) bond length is 2.38 Å. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(11), one Mg(2), one Mg(7), two equivalent Mg(5), one Si(10), and one Si(5) atom. The Si(2)-Si(10) bond length is 2.37 Å. The Si(2)-Si(5) bond length is 2.68 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(12), one Mg(8), two equivalent Mg(3), two equivalent Mg(6), one Si(11), and one Si(8) atom. The Si(3)-Si(11) bond length is 2.36 Å. The Si(3)-Si(8) bond length is 2.38 Å. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(10), one Mg(9), two equivalent Mg(1), two equivalent Mg(4), one Si(12), and one Si(9) atom. The Si(4)-Si(12) bond length is 2.35 Å. The Si(4)-Si(9) bond length is 2.36 Å. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(7), one Mg(8), two equivalent Mg(5), one Si(2), and one Si(7) atom. The Si(5)-Si(7) bond length is 2.37 Å. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(11), one Mg(9), two equivalent Mg(3), two equivalent Mg(6), one Si(11), and one Si(8) atom. The Si(6)-Si(11) bond length is 2.36 Å. The Si(6)-Si(8) bond length is 2.39 Å. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(4), one Mg(7), two equivalent Mg(10), one Si(10), and one Si(5) atom. The Si(7)-Si(10) bond length is 2.71 Å. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(6), two equivalent Mg(11), two equivalent Mg(8), one Si(3), and one Si(6) atom. In the ninth Si site, Si(9) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(12), two equivalent Mg(9), one Si(1), and one Si(4) atom. In the tenth Si site, Si(10) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mg(7), two equivalent Mg(10), one Si(2), and one Si(7) atom. In the eleventh Si site, Si(11) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(5), two equivalent Mg(11), two equivalent Mg(8), one Si(3), and one Si(6) atom. In the twelfth Si site, Si(12) is bonded in a 8-coordinate geometry to one Mg(4), one Mg(6), two equivalent Mg(12), two equivalent Mg(9), one Si(1), and one Si(4) atom.