Ce3PI3 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one P(1), one P(3), one I(3), one I(4), one I(6), and one I(7) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Ce site, Ce(2) is bonded to two equivalent P(2), two equivalent I(6), and two equivalent I(7) atoms to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Ce site, Ce(3) is bonded to two equivalent P(2), two equivalent I(3), and two equivalent I(4) atoms to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fourth Ce site, Ce(4) is bonded to one P(1), one P(2), one I(1), one I(2), one I(4), and one I(7) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fifth Ce site, Ce(5) is bonded to one P(2), one P(3), one I(2), one I(4), one I(5), and one I(7) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the sixth Ce site, Ce(6) is bonded to one P(1), one P(2), one I(2), one I(3), one I(5), and one I(6) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the seventh Ce site, Ce(7) is bonded to one P(2), one P(3), one I(1), one I(2), one I(3), and one I(6) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ce(1), two equivalent Ce(4), and two equivalent Ce(6) atoms to form edge-sharing PCe6 octahedra. In the second P site, P(2) is bonded to one Ce(2), one Ce(3), one Ce(4), one Ce(5), one Ce(6), and one Ce(7) atom to form edge-sharing PCe6 octahedra. In the third P site, P(3) is bonded to two equivalent Ce(1), two equivalent Ce(5), and two equivalent Ce(7) atoms to form edge-sharing PCe6 octahedra. There are seven inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ce(4) and two equivalent Ce(7) atoms. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to one Ce(4), one Ce(5), one Ce(6), and one Ce(7) atom. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(3), one Ce(6), and one Ce(7) atom. In the fourth I site, I(4) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(3), one Ce(4), and one Ce(5) atom. In the fifth I site, I(5) is bonded in a rectangular see-saw-like geometry to two equivalent Ce(5) and two equivalent Ce(6) atoms. In the sixth I site, I(6) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(2), one Ce(6), and one Ce(7) atom. In the seventh I site, I(7) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(2), one Ce(4), and one Ce(5) atom.
Ce3PI3 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one P(1), one P(3), one I(3), one I(4), one I(6), and one I(7) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Ce(1)-P(1) bond length is 2.89 Å. The Ce(1)-P(3) bond length is 2.89 Å. The Ce(1)-I(3) bond length is 3.36 Å. The Ce(1)-I(4) bond length is 3.25 Å. The Ce(1)-I(6) bond length is 3.36 Å. The Ce(1)-I(7) bond length is 3.25 Å. In the second Ce site, Ce(2) is bonded to two equivalent P(2), two equivalent I(6), and two equivalent I(7) atoms to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Ce(2)-P(2) bond lengths are 2.89 Å. Both Ce(2)-I(6) bond lengths are 3.25 Å. Both Ce(2)-I(7) bond lengths are 3.36 Å. In the third Ce site, Ce(3) is bonded to two equivalent P(2), two equivalent I(3), and two equivalent I(4) atoms to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Ce(3)-P(2) bond lengths are 2.89 Å. Both Ce(3)-I(3) bond lengths are 3.25 Å. Both Ce(3)-I(4) bond lengths are 3.35 Å. In the fourth Ce site, Ce(4) is bonded to one P(1), one P(2), one I(1), one I(2), one I(4), and one I(7) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Ce(4)-P(1) bond length is 2.89 Å. The Ce(4)-P(2) bond length is 2.89 Å. The Ce(4)-I(1) bond length is 3.36 Å. The Ce(4)-I(2) bond length is 3.25 Å. The Ce(4)-I(4) bond length is 3.36 Å. The Ce(4)-I(7) bond length is 3.25 Å. In the fifth Ce site, Ce(5) is bonded to one P(2), one P(3), one I(2), one I(4), one I(5), and one I(7) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Ce(5)-P(2) bond length is 2.89 Å. The Ce(5)-P(3) bond length is 2.89 Å. The Ce(5)-I(2) bond length is 3.25 Å. The Ce(5)-I(4) bond length is 3.25 Å. The Ce(5)-I(5) bond length is 3.36 Å. The Ce(5)-I(7) bond length is 3.35 Å. In the sixth Ce site, Ce(6) is bonded to one P(1), one P(2), one I(2), one I(3), one I(5), and one I(6) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Ce(6)-P(1) bond length is 2.89 Å. The Ce(6)-P(2) bond length is 2.89 Å. The Ce(6)-I(2) bond length is 3.36 Å. The Ce(6)-I(3) bond length is 3.36 Å. The Ce(6)-I(5) bond length is 3.25 Å. The Ce(6)-I(6) bond length is 3.25 Å. In the seventh Ce site, Ce(7) is bonded to one P(2), one P(3), one I(1), one I(2), one I(3), and one I(6) atom to form a mixture of corner and edge-sharing CeP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Ce(7)-P(2) bond length is 2.89 Å. The Ce(7)-P(3) bond length is 2.89 Å. The Ce(7)-I(1) bond length is 3.24 Å. The Ce(7)-I(2) bond length is 3.35 Å. The Ce(7)-I(3) bond length is 3.25 Å. The Ce(7)-I(6) bond length is 3.36 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ce(1), two equivalent Ce(4), and two equivalent Ce(6) atoms to form edge-sharing PCe6 octahedra. In the second P site, P(2) is bonded to one Ce(2), one Ce(3), one Ce(4), one Ce(5), one Ce(6), and one Ce(7) atom to form edge-sharing PCe6 octahedra. In the third P site, P(3) is bonded to two equivalent Ce(1), two equivalent Ce(5), and two equivalent Ce(7) atoms to form edge-sharing PCe6 octahedra. There are seven inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ce(4) and two equivalent Ce(7) atoms. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to one Ce(4), one Ce(5), one Ce(6), and one Ce(7) atom. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(3), one Ce(6), and one Ce(7) atom. In the fourth I site, I(4) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(3), one Ce(4), and one Ce(5) atom. In the fifth I site, I(5) is bonded in a rectangular see-saw-like geometry to two equivalent Ce(5) and two equivalent Ce(6) atoms. In the sixth I site, I(6) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(2), one Ce(6), and one Ce(7) atom. In the seventh I site, I(7) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(2), one Ce(4), and one Ce(5) atom.