Cr5Te6 crystallizes in the triclinic P-1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Te(3), one Te(4), one Te(5), one Te(6), and two equivalent Te(1) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Cr site, Cr(2) is bonded to one Te(3), one Te(6), two equivalent Te(2), and two equivalent Te(5) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the third Cr site, Cr(3) is bonded to one Te(1), one Te(2), one Te(3), one Te(6), and two equivalent Te(4) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Cr site, Cr(4) is bonded to two equivalent Te(1), two equivalent Te(4), and two equivalent Te(5) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fifth Cr site, Cr(5) is bonded to one Te(2), one Te(3), one Te(4), one Te(5), and two equivalent Te(6) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the sixth Cr site, Cr(6) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(4) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cr(3), one Cr(4), one Cr(6), and two equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids. In the second Te site, Te(2) is bonded to one Cr(3), one Cr(5), one Cr(6), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing TeCr5 square pyramids. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(3), and one Cr(5) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to one Cr(1), one Cr(4), one Cr(5), one Cr(6), and two equivalent Cr(3) atoms. In the fifth Te site, Te(5) is bonded to one Cr(1), one Cr(4), one Cr(5), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing TeCr5 square pyramids. In the sixth Te site, Te(6) is bonded to one Cr(1), one Cr(2), one Cr(3), and two equivalent Cr(5) atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids.
Cr5Te6 crystallizes in the triclinic P-1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Te(3), one Te(4), one Te(5), one Te(6), and two equivalent Te(1) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Cr(1)-Te(3) bond length is 2.73 Å. The Cr(1)-Te(4) bond length is 2.93 Å. The Cr(1)-Te(5) bond length is 2.83 Å. The Cr(1)-Te(6) bond length is 2.82 Å. There is one shorter (2.78 Å) and one longer (2.81 Å) Cr(1)-Te(1) bond length. In the second Cr site, Cr(2) is bonded to one Te(3), one Te(6), two equivalent Te(2), and two equivalent Te(5) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Cr(2)-Te(3) bond length is 2.74 Å. The Cr(2)-Te(6) bond length is 2.87 Å. There is one shorter (2.78 Å) and one longer (2.81 Å) Cr(2)-Te(2) bond length. There is one shorter (2.81 Å) and one longer (2.84 Å) Cr(2)-Te(5) bond length. In the third Cr site, Cr(3) is bonded to one Te(1), one Te(2), one Te(3), one Te(6), and two equivalent Te(4) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Cr(3)-Te(1) bond length is 2.81 Å. The Cr(3)-Te(2) bond length is 2.79 Å. The Cr(3)-Te(3) bond length is 2.74 Å. The Cr(3)-Te(6) bond length is 2.82 Å. There is one shorter (2.90 Å) and one longer (2.91 Å) Cr(3)-Te(4) bond length. In the fourth Cr site, Cr(4) is bonded to two equivalent Te(1), two equivalent Te(4), and two equivalent Te(5) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. Both Cr(4)-Te(1) bond lengths are 2.82 Å. Both Cr(4)-Te(4) bond lengths are 2.85 Å. Both Cr(4)-Te(5) bond lengths are 2.86 Å. In the fifth Cr site, Cr(5) is bonded to one Te(2), one Te(3), one Te(4), one Te(5), and two equivalent Te(6) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Cr(5)-Te(2) bond length is 2.82 Å. The Cr(5)-Te(3) bond length is 2.79 Å. The Cr(5)-Te(4) bond length is 2.89 Å. The Cr(5)-Te(5) bond length is 2.85 Å. There is one shorter (2.82 Å) and one longer (2.86 Å) Cr(5)-Te(6) bond length. In the sixth Cr site, Cr(6) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(4) atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both Cr(6)-Te(1) bond lengths are 2.83 Å. Both Cr(6)-Te(2) bond lengths are 2.83 Å. Both Cr(6)-Te(4) bond lengths are 2.90 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cr(3), one Cr(4), one Cr(6), and two equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids. In the second Te site, Te(2) is bonded to one Cr(3), one Cr(5), one Cr(6), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing TeCr5 square pyramids. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(3), and one Cr(5) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to one Cr(1), one Cr(4), one Cr(5), one Cr(6), and two equivalent Cr(3) atoms. In the fifth Te site, Te(5) is bonded to one Cr(1), one Cr(4), one Cr(5), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing TeCr5 square pyramids. In the sixth Te site, Te(6) is bonded to one Cr(1), one Cr(2), one Cr(3), and two equivalent Cr(5) atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids.