Fe2SbTe3 is Marcasite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Sb(1), one Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form FeSbTe5 octahedra that share corners with eight equivalent Fe(2)Sb2Te4 octahedra,  a cornercorner with one Sb(1)Fe3Te tetrahedra,  a cornercorner with one Te(1)Fe3Sb tetrahedra, and edges with two equivalent Fe(1)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second Fe site, Fe(2) is bonded to two equivalent Sb(1), one Te(2), one Te(3), and two equivalent Te(1) atoms to form FeSb2Te4 octahedra that share corners with eight equivalent Fe(1)SbTe5 octahedra, corners with two equivalent Sb(1)Fe3Te tetrahedra, corners with two equivalent Te(1)Fe3Sb tetrahedra, and edges with two equivalent Fe(2)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. Sb(1) is bonded to one Fe(1), two equivalent Fe(2), and one Te(1) atom to form distorted SbFe3Te tetrahedra that share  a cornercorner with one Fe(1)SbTe5 octahedra, corners with two equivalent Fe(2)Sb2Te4 octahedra, corners with two equivalent Sb(1)Fe3Te tetrahedra, corners with three equivalent Te(1)Fe3Sb tetrahedra, and  an edgeedge with one Te(1)Fe3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 75-77°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Fe(1), two equivalent Fe(2), and one Sb(1) atom to form distorted TeFe3Sb tetrahedra that share  a cornercorner with one Fe(1)SbTe5 octahedra, corners with two equivalent Fe(2)Sb2Te4 octahedra, corners with two equivalent Te(1)Fe3Sb tetrahedra, corners with three equivalent Sb(1)Fe3Te tetrahedra, and  an edgeedge with one Sb(1)Fe3Te tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms.
Fe2SbTe3 is Marcasite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Sb(1), one Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form FeSbTe5 octahedra that share corners with eight equivalent Fe(2)Sb2Te4 octahedra,  a cornercorner with one Sb(1)Fe3Te tetrahedra,  a cornercorner with one Te(1)Fe3Sb tetrahedra, and edges with two equivalent Fe(1)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. The Fe(1)-Sb(1) bond length is 2.53 Å. The Fe(1)-Te(1) bond length is 2.54 Å. Both Fe(1)-Te(2) bond lengths are 2.55 Å. Both Fe(1)-Te(3) bond lengths are 2.55 Å. In the second Fe site, Fe(2) is bonded to two equivalent Sb(1), one Te(2), one Te(3), and two equivalent Te(1) atoms to form FeSb2Te4 octahedra that share corners with eight equivalent Fe(1)SbTe5 octahedra, corners with two equivalent Sb(1)Fe3Te tetrahedra, corners with two equivalent Te(1)Fe3Sb tetrahedra, and edges with two equivalent Fe(2)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. Both Fe(2)-Sb(1) bond lengths are 2.61 Å. The Fe(2)-Te(2) bond length is 2.56 Å. The Fe(2)-Te(3) bond length is 2.56 Å. Both Fe(2)-Te(1) bond lengths are 2.61 Å. Sb(1) is bonded to one Fe(1), two equivalent Fe(2), and one Te(1) atom to form distorted SbFe3Te tetrahedra that share  a cornercorner with one Fe(1)SbTe5 octahedra, corners with two equivalent Fe(2)Sb2Te4 octahedra, corners with two equivalent Sb(1)Fe3Te tetrahedra, corners with three equivalent Te(1)Fe3Sb tetrahedra, and  an edgeedge with one Te(1)Fe3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 75-77°. The Sb(1)-Te(1) bond length is 2.87 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Fe(1), two equivalent Fe(2), and one Sb(1) atom to form distorted TeFe3Sb tetrahedra that share  a cornercorner with one Fe(1)SbTe5 octahedra, corners with two equivalent Fe(2)Sb2Te4 octahedra, corners with two equivalent Te(1)Fe3Sb tetrahedra, corners with three equivalent Sb(1)Fe3Te tetrahedra, and  an edgeedge with one Sb(1)Fe3Te tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms.