Gd3CI3 is Krennerite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to one C(1), two equivalent C(2), one I(1), and two equivalent I(6) atoms. In the second Gd site, Gd(2) is bonded in a 6-coordinate geometry to one C(2), two equivalent C(1), one I(2), and two equivalent I(5) atoms. In the third Gd site, Gd(3) is bonded in a 6-coordinate geometry to one C(1), one I(1), two equivalent I(2), and two equivalent I(4) atoms. In the fourth Gd site, Gd(4) is bonded in a 6-coordinate geometry to one C(2), one I(2), two equivalent I(1), and two equivalent I(3) atoms. In the fifth Gd site, Gd(5) is bonded in a 6-coordinate geometry to two equivalent C(2), one I(3), one I(5), and two equivalent I(6) atoms. In the sixth Gd site, Gd(6) is bonded in a 6-coordinate geometry to two equivalent C(1), one I(4), one I(6), and two equivalent I(5) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Gd(1), one Gd(3), two equivalent Gd(2), and two equivalent Gd(6) atoms to form edge-sharing CGd6 octahedra. In the second C site, C(2) is bonded to one Gd(2), one Gd(4), two equivalent Gd(1), and two equivalent Gd(5) atoms to form edge-sharing CGd6 octahedra. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Gd(1), one Gd(3), and two equivalent Gd(4) atoms. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(4), and two equivalent Gd(3) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Gd(5) and two equivalent Gd(4) atoms. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Gd(6) and two equivalent Gd(3) atoms. In the fifth I site, I(5) is bonded in a 5-coordinate geometry to one Gd(5), two equivalent Gd(2), and two equivalent Gd(6) atoms. In the sixth I site, I(6) is bonded in a 5-coordinate geometry to one Gd(6), two equivalent Gd(1), and two equivalent Gd(5) atoms.
Gd3CI3 is Krennerite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to one C(1), two equivalent C(2), one I(1), and two equivalent I(6) atoms. The Gd(1)-C(1) bond length is 2.56 Å. Both Gd(1)-C(2) bond lengths are 2.65 Å. The Gd(1)-I(1) bond length is 3.36 Å. Both Gd(1)-I(6) bond lengths are 3.35 Å. In the second Gd site, Gd(2) is bonded in a 6-coordinate geometry to one C(2), two equivalent C(1), one I(2), and two equivalent I(5) atoms. The Gd(2)-C(2) bond length is 2.60 Å. Both Gd(2)-C(1) bond lengths are 2.63 Å. The Gd(2)-I(2) bond length is 3.34 Å. Both Gd(2)-I(5) bond lengths are 3.34 Å. In the third Gd site, Gd(3) is bonded in a 6-coordinate geometry to one C(1), one I(1), two equivalent I(2), and two equivalent I(4) atoms. The Gd(3)-C(1) bond length is 2.40 Å. The Gd(3)-I(1) bond length is 3.69 Å. Both Gd(3)-I(2) bond lengths are 3.10 Å. Both Gd(3)-I(4) bond lengths are 3.10 Å. In the fourth Gd site, Gd(4) is bonded in a 6-coordinate geometry to one C(2), one I(2), two equivalent I(1), and two equivalent I(3) atoms. The Gd(4)-C(2) bond length is 2.41 Å. The Gd(4)-I(2) bond length is 3.66 Å. Both Gd(4)-I(1) bond lengths are 3.10 Å. Both Gd(4)-I(3) bond lengths are 3.10 Å. In the fifth Gd site, Gd(5) is bonded in a 6-coordinate geometry to two equivalent C(2), one I(3), one I(5), and two equivalent I(6) atoms. Both Gd(5)-C(2) bond lengths are 2.50 Å. The Gd(5)-I(3) bond length is 3.13 Å. The Gd(5)-I(5) bond length is 3.11 Å. Both Gd(5)-I(6) bond lengths are 3.44 Å. In the sixth Gd site, Gd(6) is bonded in a 6-coordinate geometry to two equivalent C(1), one I(4), one I(6), and two equivalent I(5) atoms. Both Gd(6)-C(1) bond lengths are 2.51 Å. The Gd(6)-I(4) bond length is 3.12 Å. The Gd(6)-I(6) bond length is 3.12 Å. Both Gd(6)-I(5) bond lengths are 3.44 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Gd(1), one Gd(3), two equivalent Gd(2), and two equivalent Gd(6) atoms to form edge-sharing CGd6 octahedra. In the second C site, C(2) is bonded to one Gd(2), one Gd(4), two equivalent Gd(1), and two equivalent Gd(5) atoms to form edge-sharing CGd6 octahedra. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Gd(1), one Gd(3), and two equivalent Gd(4) atoms. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(4), and two equivalent Gd(3) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Gd(5) and two equivalent Gd(4) atoms. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Gd(6) and two equivalent Gd(3) atoms. In the fifth I site, I(5) is bonded in a 5-coordinate geometry to one Gd(5), two equivalent Gd(2), and two equivalent Gd(6) atoms. In the sixth I site, I(6) is bonded in a 5-coordinate geometry to one Gd(6), two equivalent Gd(1), and two equivalent Gd(5) atoms.