Ti5(FeSb)4 crystallizes in the trigonal R3m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to one Fe(4), three equivalent Fe(1), one Sb(3), and three equivalent Sb(1) atoms. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to one Fe(3), three equivalent Fe(4), one Sb(1), and three equivalent Sb(2) atoms. In the third Ti site, Ti(3) is bonded in a body-centered cubic geometry to one Fe(1), three equivalent Fe(2), one Sb(4), and three equivalent Sb(3) atoms. In the fourth Ti site, Ti(4) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Sb(2), and three equivalent Sb(4) atoms. In the fifth Ti site, Ti(5) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(1), one Sb(1), and three equivalent Sb(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Ti(3), three equivalent Ti(1), and three equivalent Ti(5) atoms. In the second Fe site, Fe(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), three equivalent Ti(3), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the third Fe site, Fe(3) is bonded in a 10-coordinate geometry to one Ti(2), three equivalent Ti(4), three equivalent Sb(2), and three equivalent Sb(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 10-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Sb(1), and three equivalent Sb(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Ti(2), one Ti(5), three equivalent Ti(1), and three equivalent Fe(4) atoms. In the second Sb site, Sb(2) is bonded to one Ti(4), three equivalent Ti(2), three equivalent Fe(3), and three equivalent Fe(4) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Ti(3), three equivalent Ti(5), and three equivalent Fe(2) atoms. In the fourth Sb site, Sb(4) is bonded to one Ti(3), three equivalent Ti(4), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra.
Ti5(FeSb)4 crystallizes in the trigonal R3m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to one Fe(4), three equivalent Fe(1), one Sb(3), and three equivalent Sb(1) atoms. The Ti(1)-Fe(4) bond length is 2.71 Å. All Ti(1)-Fe(1) bond lengths are 2.74 Å. The Ti(1)-Sb(3) bond length is 2.85 Å. All Ti(1)-Sb(1) bond lengths are 2.81 Å. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to one Fe(3), three equivalent Fe(4), one Sb(1), and three equivalent Sb(2) atoms. The Ti(2)-Fe(3) bond length is 2.64 Å. All Ti(2)-Fe(4) bond lengths are 2.78 Å. The Ti(2)-Sb(1) bond length is 2.63 Å. All Ti(2)-Sb(2) bond lengths are 2.70 Å. In the third Ti site, Ti(3) is bonded in a body-centered cubic geometry to one Fe(1), three equivalent Fe(2), one Sb(4), and three equivalent Sb(3) atoms. The Ti(3)-Fe(1) bond length is 2.64 Å. All Ti(3)-Fe(2) bond lengths are 2.69 Å. The Ti(3)-Sb(4) bond length is 2.74 Å. All Ti(3)-Sb(3) bond lengths are 2.67 Å. In the fourth Ti site, Ti(4) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Sb(2), and three equivalent Sb(4) atoms. The Ti(4)-Fe(2) bond length is 2.79 Å. All Ti(4)-Fe(3) bond lengths are 2.72 Å. The Ti(4)-Sb(2) bond length is 2.71 Å. All Ti(4)-Sb(4) bond lengths are 2.70 Å. In the fifth Ti site, Ti(5) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(1), one Sb(1), and three equivalent Sb(3) atoms. The Ti(5)-Fe(2) bond length is 2.61 Å. All Ti(5)-Fe(1) bond lengths are 2.69 Å. The Ti(5)-Sb(1) bond length is 2.78 Å. All Ti(5)-Sb(3) bond lengths are 2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Ti(3), three equivalent Ti(1), and three equivalent Ti(5) atoms. In the second Fe site, Fe(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), three equivalent Ti(3), three equivalent Sb(3), and three equivalent Sb(4) atoms. All Fe(2)-Sb(3) bond lengths are 2.96 Å. All Fe(2)-Sb(4) bond lengths are 3.26 Å. In the third Fe site, Fe(3) is bonded in a 10-coordinate geometry to one Ti(2), three equivalent Ti(4), three equivalent Sb(2), and three equivalent Sb(4) atoms. All Fe(3)-Sb(2) bond lengths are 3.18 Å. All Fe(3)-Sb(4) bond lengths are 3.06 Å. In the fourth Fe site, Fe(4) is bonded in a 10-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Sb(1), and three equivalent Sb(2) atoms. All Fe(4)-Sb(1) bond lengths are 3.04 Å. All Fe(4)-Sb(2) bond lengths are 3.15 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Ti(2), one Ti(5), three equivalent Ti(1), and three equivalent Fe(4) atoms. In the second Sb site, Sb(2) is bonded to one Ti(4), three equivalent Ti(2), three equivalent Fe(3), and three equivalent Fe(4) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Ti(3), three equivalent Ti(5), and three equivalent Fe(2) atoms. In the fourth Sb site, Sb(4) is bonded to one Ti(3), three equivalent Ti(4), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra.