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 10-coordinate geometry to one Fe(1), three equivalent Fe(2), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Ti(5), one Fe(2), three equivalent Fe(3), three equivalent Sb(1), and three equivalent Sb(4) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to three equivalent Ti(5), one Fe(3), three equivalent Fe(4), and three equivalent Sb(2) atoms. In the fourth Ti site, Ti(4) is bonded in a 10-coordinate geometry to one Fe(4), three equivalent Fe(1), three equivalent Sb(2), and three equivalent Sb(3) atoms. In the fifth Ti site, Ti(5) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(3), three equivalent Fe(3), three equivalent Fe(4), one Sb(2), and three equivalent Sb(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to one Ti(1), three equivalent Ti(4), one Sb(2), and three equivalent Sb(3) atoms. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to one Ti(2), three equivalent Ti(1), one Sb(3), and three equivalent Sb(4) atoms. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Ti(3), three equivalent Ti(2), three equivalent Ti(5), one Sb(4), and three equivalent Sb(1) atoms. In the fourth Fe site, Fe(4) is bonded in a 11-coordinate geometry to one Ti(4), three equivalent Ti(3), three equivalent Ti(5), one 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 10-coordinate geometry to three equivalent Ti(2), three equivalent Ti(5), one Fe(4), and three equivalent Fe(3) atoms. In the second Sb site, Sb(2) is bonded in a 11-coordinate geometry to one Ti(5), three equivalent Ti(3), three equivalent Ti(4), one Fe(1), and three equivalent Fe(4) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(4), one Fe(2), and three equivalent Fe(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), one Fe(3), and three equivalent Fe(2) atoms.
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 10-coordinate geometry to one Fe(1), three equivalent Fe(2), three equivalent Sb(3), and three equivalent Sb(4) atoms. The Ti(1)-Fe(1) bond length is 2.49 Å. All Ti(1)-Fe(2) bond lengths are 2.62 Å. All Ti(1)-Sb(3) bond lengths are 2.99 Å. All Ti(1)-Sb(4) bond lengths are 2.95 Å. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Ti(5), one Fe(2), three equivalent Fe(3), three equivalent Sb(1), and three equivalent Sb(4) atoms. The Ti(2)-Ti(5) bond length is 2.79 Å. The Ti(2)-Fe(2) bond length is 2.31 Å. All Ti(2)-Fe(3) bond lengths are 2.71 Å. All Ti(2)-Sb(1) bond lengths are 2.96 Å. All Ti(2)-Sb(4) bond lengths are 2.93 Å. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to three equivalent Ti(5), one Fe(3), three equivalent Fe(4), and three equivalent Sb(2) atoms. All Ti(3)-Ti(5) bond lengths are 2.68 Å. The Ti(3)-Fe(3) bond length is 2.72 Å. All Ti(3)-Fe(4) bond lengths are 2.52 Å. All Ti(3)-Sb(2) bond lengths are 2.98 Å. In the fourth Ti site, Ti(4) is bonded in a 10-coordinate geometry to one Fe(4), three equivalent Fe(1), three equivalent Sb(2), and three equivalent Sb(3) atoms. The Ti(4)-Fe(4) bond length is 2.81 Å. All Ti(4)-Fe(1) bond lengths are 2.59 Å. All Ti(4)-Sb(2) bond lengths are 2.97 Å. All Ti(4)-Sb(3) bond lengths are 2.95 Å. In the fifth Ti site, Ti(5) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(3), three equivalent Fe(3), three equivalent Fe(4), one Sb(2), and three equivalent Sb(1) atoms. All Ti(5)-Fe(3) bond lengths are 2.98 Å. All Ti(5)-Fe(4) bond lengths are 2.93 Å. The Ti(5)-Sb(2) bond length is 2.72 Å. All Ti(5)-Sb(1) bond lengths are 2.72 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to one Ti(1), three equivalent Ti(4), one Sb(2), and three equivalent Sb(3) atoms. The Fe(1)-Sb(2) bond length is 2.46 Å. All Fe(1)-Sb(3) bond lengths are 2.59 Å. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to one Ti(2), three equivalent Ti(1), one Sb(3), and three equivalent Sb(4) atoms. The Fe(2)-Sb(3) bond length is 2.59 Å. All Fe(2)-Sb(4) bond lengths are 2.57 Å. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Ti(3), three equivalent Ti(2), three equivalent Ti(5), one Sb(4), and three equivalent Sb(1) atoms. The Fe(3)-Sb(4) bond length is 2.69 Å. All Fe(3)-Sb(1) bond lengths are 2.52 Å. In the fourth Fe site, Fe(4) is bonded in a 11-coordinate geometry to one Ti(4), three equivalent Ti(3), three equivalent Ti(5), one Sb(1), and three equivalent Sb(2) atoms. The Fe(4)-Sb(1) bond length is 2.73 Å. All Fe(4)-Sb(2) bond lengths are 2.72 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Ti(2), three equivalent Ti(5), one Fe(4), and three equivalent Fe(3) atoms. In the second Sb site, Sb(2) is bonded in a 11-coordinate geometry to one Ti(5), three equivalent Ti(3), three equivalent Ti(4), one Fe(1), and three equivalent Fe(4) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(4), one Fe(2), and three equivalent Fe(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), one Fe(3), and three equivalent Fe(2) atoms.