Zr3Te crystallizes in the trigonal R-3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Zr(3), two equivalent Zr(2), four equivalent Zr(1), and two equivalent Te(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted trigonal planar geometry to six equivalent Zr(1) and three equivalent Te(2) atoms. In the third Zr site, Zr(3) is bonded to six equivalent Zr(1) and six equivalent Te(1) atoms to form edge-sharing ZrZr6Te6 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 9-coordinate geometry to three equivalent Zr(3) and six equivalent Zr(1) atoms. In the second Te site, Te(2) is bonded in a hexagonal planar geometry to six equivalent Zr(2) atoms.
Zr3Te crystallizes in the trigonal R-3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Zr(3), two equivalent Zr(2), four equivalent Zr(1), and two equivalent Te(1) atoms. The Zr(1)-Zr(3) bond length is 3.08 Å. There is one shorter (3.23 Å) and one longer (3.25 Å) Zr(1)-Zr(2) bond length. There are two shorter (2.83 Å) and two longer (2.86 Å) Zr(1)-Zr(1) bond lengths. Both Zr(1)-Te(1) bond lengths are 3.13 Å. In the second Zr site, Zr(2) is bonded in a distorted trigonal planar geometry to six equivalent Zr(1) and three equivalent Te(2) atoms. All Zr(2)-Te(2) bond lengths are 3.29 Å. In the third Zr site, Zr(3) is bonded to six equivalent Zr(1) and six equivalent Te(1) atoms to form edge-sharing ZrZr6Te6 cuboctahedra. All Zr(3)-Te(1) bond lengths are 3.53 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 9-coordinate geometry to three equivalent Zr(3) and six equivalent Zr(1) atoms. In the second Te site, Te(2) is bonded in a hexagonal planar geometry to six equivalent Zr(2) atoms.