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FeTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe2+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Fe–Te bond lengths are 2.69 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.
FeTe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Te+1.50- atoms to form a mixture of corner and edge-sharing FeTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.56 Å) and four longer (2.57 Å) Fe–Te bond lengths. Te+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms.
FeTe is Vulcanite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one FeTe sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in a 4-coordinate geometry to four equivalent Te2- atoms. All Fe–Te bond lengths are 2.58 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.
Fe2Te3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.43 Å) and three longer (2.55 Å) Fe–Te bond lengths. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms.
Fe3Te is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Te atoms. All Fe–Fe bond lengths are 2.61 Å. All Fe–Te bond lengths are 2.61 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six equivalent Te atoms. All Fe–Te bond lengths are 3.01 Å. Te is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.