Mn12SiP3 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Si(1), one P(2), and one P(3) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one P(2), one P(3), and two equivalent P(1) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(2) atoms. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(3) atoms. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(2) atom. In the sixth Mn site, Mn(6) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(3) atom. In the seventh Mn site, Mn(7) is bonded in a 3-coordinate geometry to one P(1), one P(2), and one P(3) atom. In the eighth Mn site, Mn(8) is bonded in a 3-coordinate geometry to one Si(1), one P(2), and one P(3) atom. In the ninth Mn site, Mn(9) is bonded in a 2-coordinate geometry to one Si(1) and one P(2) atom. In the tenth Mn site, Mn(10) is bonded in a distorted water-like geometry to one P(1) and one P(3) atom. In the eleventh Mn site, Mn(11) is bonded in a distorted water-like geometry to one P(1) and one P(2) atom. In the twelfth Mn site, Mn(12) is bonded in a 2-coordinate geometry to one Si(1) and one P(3) atom. Si(1) is bonded in a 9-coordinate geometry to one Mn(12), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(8), one Mn(9), and two equivalent Mn(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Mn(10), one Mn(11), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and two equivalent Mn(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(11), one Mn(2), one Mn(5), one Mn(7), one Mn(8), one Mn(9), and two equivalent Mn(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(10), one Mn(12), one Mn(2), one Mn(6), one Mn(7), one Mn(8), and two equivalent Mn(4) atoms.
Mn12SiP3 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Si(1), one P(2), and one P(3) atom. There is one shorter (2.29 Å) and one longer (2.32 Å) Mn(1)-Si(1) bond length. The Mn(1)-P(2) bond length is 2.32 Å. The Mn(1)-P(3) bond length is 2.32 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one P(2), one P(3), and two equivalent P(1) atoms. The Mn(2)-P(2) bond length is 2.31 Å. The Mn(2)-P(3) bond length is 2.31 Å. There is one shorter (2.27 Å) and one longer (2.35 Å) Mn(2)-P(1) bond length. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(2) atoms. The Mn(3)-Si(1) bond length is 2.35 Å. The Mn(3)-P(1) bond length is 2.31 Å. There is one shorter (2.27 Å) and one longer (2.33 Å) Mn(3)-P(2) bond length. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(3) atoms. The Mn(4)-Si(1) bond length is 2.35 Å. The Mn(4)-P(1) bond length is 2.30 Å. There is one shorter (2.29 Å) and one longer (2.32 Å) Mn(4)-P(3) bond length. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(2) atom. The Mn(5)-Si(1) bond length is 2.30 Å. The Mn(5)-P(1) bond length is 2.37 Å. The Mn(5)-P(2) bond length is 2.31 Å. In the sixth Mn site, Mn(6) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(3) atom. The Mn(6)-Si(1) bond length is 2.43 Å. The Mn(6)-P(1) bond length is 2.28 Å. The Mn(6)-P(3) bond length is 2.31 Å. In the seventh Mn site, Mn(7) is bonded in a 3-coordinate geometry to one P(1), one P(2), and one P(3) atom. The Mn(7)-P(1) bond length is 2.32 Å. The Mn(7)-P(2) bond length is 2.26 Å. The Mn(7)-P(3) bond length is 2.39 Å. In the eighth Mn site, Mn(8) is bonded in a 3-coordinate geometry to one Si(1), one P(2), and one P(3) atom. The Mn(8)-Si(1) bond length is 2.36 Å. The Mn(8)-P(2) bond length is 2.40 Å. The Mn(8)-P(3) bond length is 2.26 Å. In the ninth Mn site, Mn(9) is bonded in a 2-coordinate geometry to one Si(1) and one P(2) atom. The Mn(9)-Si(1) bond length is 2.36 Å. The Mn(9)-P(2) bond length is 2.39 Å. In the tenth Mn site, Mn(10) is bonded in a distorted water-like geometry to one P(1) and one P(3) atom. The Mn(10)-P(1) bond length is 2.33 Å. The Mn(10)-P(3) bond length is 2.40 Å. In the eleventh Mn site, Mn(11) is bonded in a distorted water-like geometry to one P(1) and one P(2) atom. The Mn(11)-P(1) bond length is 2.40 Å. The Mn(11)-P(2) bond length is 2.32 Å. In the twelfth Mn site, Mn(12) is bonded in a 2-coordinate geometry to one Si(1) and one P(3) atom. The Mn(12)-Si(1) bond length is 2.38 Å. The Mn(12)-P(3) bond length is 2.34 Å. Si(1) is bonded in a 9-coordinate geometry to one Mn(12), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(8), one Mn(9), and two equivalent Mn(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Mn(10), one Mn(11), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and two equivalent Mn(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(11), one Mn(2), one Mn(5), one Mn(7), one Mn(8), one Mn(9), and two equivalent Mn(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(10), one Mn(12), one Mn(2), one Mn(6), one Mn(7), one Mn(8), and two equivalent Mn(4) atoms.