Sc2Te3 crystallizes in the triclinic P-1 space group. There are five inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Te(2), two equivalent Te(4), and two equivalent Te(6) atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Sc site, Sc(2) is bonded to two equivalent Te(2), two equivalent Te(4), and two equivalent Te(6) atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra are not tilted. In the third Sc site, Sc(3) is bonded to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), and one Te(6) atom to form a mixture of corner, edge, and face-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-49°. In the fourth Sc site, Sc(4) is bonded to two equivalent Te(1), two equivalent Te(3), and two equivalent Te(5) atoms to form a mixture of corner, edge, and face-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth Sc site, Sc(5) is bonded to two equivalent Te(1), two equivalent Te(3), and two equivalent Te(5) atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Sc(3), one Sc(5), and two equivalent Sc(4) atoms. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Sc(3), one Sc(5), and two equivalent Sc(4) atoms. In the fourth Te site, Te(4) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms. In the fifth Te site, Te(5) is bonded in a rectangular see-saw-like geometry to one Sc(3), one Sc(5), and two equivalent Sc(4) atoms. In the sixth Te site, Te(6) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms.
Sc2Te3 crystallizes in the triclinic P-1 space group. There are five inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Te(2), two equivalent Te(4), and two equivalent Te(6) atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Sc(1)-Te(2) bond lengths are 2.93 Å. Both Sc(1)-Te(4) bond lengths are 2.95 Å. Both Sc(1)-Te(6) bond lengths are 2.93 Å. In the second Sc site, Sc(2) is bonded to two equivalent Te(2), two equivalent Te(4), and two equivalent Te(6) atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra are not tilted. There is one shorter (2.93 Å) and one longer (2.96 Å) Sc(2)-Te(2) bond length. Both Sc(2)-Te(4) bond lengths are 2.93 Å. There is one shorter (2.93 Å) and one longer (2.95 Å) Sc(2)-Te(6) bond length. In the third Sc site, Sc(3) is bonded to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), and one Te(6) atom to form a mixture of corner, edge, and face-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-49°. The Sc(3)-Te(1) bond length is 2.93 Å. The Sc(3)-Te(2) bond length is 2.91 Å. The Sc(3)-Te(3) bond length is 2.94 Å. The Sc(3)-Te(4) bond length is 2.91 Å. The Sc(3)-Te(5) bond length is 2.94 Å. The Sc(3)-Te(6) bond length is 2.91 Å. In the fourth Sc site, Sc(4) is bonded to two equivalent Te(1), two equivalent Te(3), and two equivalent Te(5) atoms to form a mixture of corner, edge, and face-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (2.92 Å) and one longer (2.96 Å) Sc(4)-Te(1) bond length. There is one shorter (2.91 Å) and one longer (2.96 Å) Sc(4)-Te(3) bond length. There is one shorter (2.91 Å) and one longer (2.97 Å) Sc(4)-Te(5) bond length. In the fifth Sc site, Sc(5) is bonded to two equivalent Te(1), two equivalent Te(3), and two equivalent Te(5) atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Sc(5)-Te(1) bond lengths are 2.93 Å. Both Sc(5)-Te(3) bond lengths are 2.93 Å. Both Sc(5)-Te(5) bond lengths are 2.93 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Sc(3), one Sc(5), and two equivalent Sc(4) atoms. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Sc(3), one Sc(5), and two equivalent Sc(4) atoms. In the fourth Te site, Te(4) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms. In the fifth Te site, Te(5) is bonded in a rectangular see-saw-like geometry to one Sc(3), one Sc(5), and two equivalent Sc(4) atoms. In the sixth Te site, Te(6) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms.