Sc2CI3 crystallizes in the triclinic P-1 space group. There are eight inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(10), one I(12), one I(4), and one I(6) atom. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(5), one I(6), one I(7), and one I(9) atom. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(1), one I(10), one I(12), and one I(2) atom. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(11), one I(2), one I(3), and one I(8) atom. In the fifth Sc site, Sc(5) is bonded to one C(2), one I(1), one I(10), one I(11), one I(2), and one I(7) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. In the sixth Sc site, Sc(6) is bonded to one C(4), one I(10), one I(5), one I(6), one I(8), and one I(9) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. In the seventh Sc site, Sc(7) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(11), one I(4), one I(5), and one I(8) atom. In the eighth Sc site, Sc(8) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(1), one I(3), one I(7), and one I(9) atom. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Sc(2), one Sc(3), one Sc(4), one Sc(8), and one C(3) atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Sc(5), two equivalent Sc(4), two equivalent Sc(8), and one C(2) atom. In the third C site, C(3) is bonded to one Sc(1), one Sc(2), one Sc(3), one Sc(7), and one C(1) atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to one Sc(6), two equivalent Sc(1), two equivalent Sc(7), and one C(4) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(5), and one Sc(8) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(4), and one Sc(5) atom. In the third I site, I(3) is bonded in a 2-coordinate geometry to one Sc(4) and one Sc(8) atom. In the fourth I site, I(4) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(7) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Sc(2), one Sc(6), and one Sc(7) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(6) atom. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to one Sc(2), one Sc(5), and one Sc(8) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(6), and one Sc(7) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(6), and one Sc(8) atom. In the tenth I site, I(10) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(3), one Sc(5), and one Sc(6) atom. In the eleventh I site, I(11) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(5), and one Sc(7) atom. In the twelfth I site, I(12) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(3) atom.
Sc2CI3 crystallizes in the triclinic P-1 space group. There are eight inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(10), one I(12), one I(4), and one I(6) atom. The Sc(1)-C(3) bond length is 2.17 Å. There is one shorter (2.42 Å) and one longer (2.43 Å) Sc(1)-C(4) bond length. The Sc(1)-I(10) bond length is 3.12 Å. The Sc(1)-I(12) bond length is 3.18 Å. The Sc(1)-I(4) bond length is 2.92 Å. The Sc(1)-I(6) bond length is 3.00 Å. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(5), one I(6), one I(7), and one I(9) atom. The Sc(2)-C(1) bond length is 2.21 Å. The Sc(2)-C(3) bond length is 2.23 Å. The Sc(2)-I(5) bond length is 2.97 Å. The Sc(2)-I(6) bond length is 2.99 Å. The Sc(2)-I(7) bond length is 3.04 Å. The Sc(2)-I(9) bond length is 2.89 Å. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(1), one I(10), one I(12), and one I(2) atom. The Sc(3)-C(1) bond length is 2.22 Å. The Sc(3)-C(3) bond length is 2.22 Å. The Sc(3)-I(1) bond length is 2.95 Å. The Sc(3)-I(10) bond length is 3.11 Å. The Sc(3)-I(12) bond length is 2.78 Å. The Sc(3)-I(2) bond length is 2.99 Å. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(11), one I(2), one I(3), and one I(8) atom. The Sc(4)-C(1) bond length is 2.35 Å. There is one shorter (2.35 Å) and one longer (2.38 Å) Sc(4)-C(2) bond length. The Sc(4)-I(11) bond length is 2.96 Å. The Sc(4)-I(2) bond length is 3.06 Å. The Sc(4)-I(3) bond length is 2.91 Å. The Sc(4)-I(8) bond length is 3.36 Å. In the fifth Sc site, Sc(5) is bonded to one C(2), one I(1), one I(10), one I(11), one I(2), and one I(7) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. The Sc(5)-C(2) bond length is 2.04 Å. The Sc(5)-I(1) bond length is 2.94 Å. The Sc(5)-I(10) bond length is 3.28 Å. The Sc(5)-I(11) bond length is 2.88 Å. The Sc(5)-I(2) bond length is 2.95 Å. The Sc(5)-I(7) bond length is 2.92 Å. In the sixth Sc site, Sc(6) is bonded to one C(4), one I(10), one I(5), one I(6), one I(8), and one I(9) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. The Sc(6)-C(4) bond length is 2.07 Å. The Sc(6)-I(10) bond length is 2.96 Å. The Sc(6)-I(5) bond length is 2.95 Å. The Sc(6)-I(6) bond length is 2.92 Å. The Sc(6)-I(8) bond length is 2.89 Å. The Sc(6)-I(9) bond length is 3.20 Å. In the seventh Sc site, Sc(7) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(11), one I(4), one I(5), and one I(8) atom. The Sc(7)-C(3) bond length is 2.36 Å. There is one shorter (2.34 Å) and one longer (2.35 Å) Sc(7)-C(4) bond length. The Sc(7)-I(11) bond length is 3.42 Å. The Sc(7)-I(4) bond length is 2.90 Å. The Sc(7)-I(5) bond length is 3.03 Å. The Sc(7)-I(8) bond length is 2.95 Å. In the eighth Sc site, Sc(8) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(1), one I(3), one I(7), and one I(9) atom. The Sc(8)-C(1) bond length is 2.16 Å. There is one shorter (2.38 Å) and one longer (2.39 Å) Sc(8)-C(2) bond length. The Sc(8)-I(1) bond length is 3.02 Å. The Sc(8)-I(3) bond length is 2.90 Å. The Sc(8)-I(7) bond length is 3.06 Å. The Sc(8)-I(9) bond length is 3.42 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Sc(2), one Sc(3), one Sc(4), one Sc(8), and one C(3) atom to form distorted edge-sharing CSc4C trigonal bipyramids. The C(1)-C(3) bond length is 1.46 Å. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Sc(5), two equivalent Sc(4), two equivalent Sc(8), and one C(2) atom. The C(2)-C(2) bond length is 1.40 Å. In the third C site, C(3) is bonded to one Sc(1), one Sc(2), one Sc(3), one Sc(7), and one C(1) atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to one Sc(6), two equivalent Sc(1), two equivalent Sc(7), and one C(4) atom. The C(4)-C(4) bond length is 1.41 Å. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(5), and one Sc(8) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(4), and one Sc(5) atom. In the third I site, I(3) is bonded in a 2-coordinate geometry to one Sc(4) and one Sc(8) atom. In the fourth I site, I(4) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(7) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Sc(2), one Sc(6), and one Sc(7) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(6) atom. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to one Sc(2), one Sc(5), and one Sc(8) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(6), and one Sc(7) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(6), and one Sc(8) atom. In the tenth I site, I(10) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(3), one Sc(5), and one Sc(6) atom. In the eleventh I site, I(11) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(5), and one Sc(7) atom. In the twelfth I site, I(12) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(3) atom.