Zr3Fe2Sb3 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are twelve inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Fe(3), one Sb(1), one Sb(6), two equivalent Sb(10), and two equivalent Sb(7) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent Fe(4), one Sb(2), one Sb(4), two equivalent Sb(11), and two equivalent Sb(8) atoms. In the third Zr site, Zr(3) is bonded in a 11-coordinate geometry to one Fe(2), two equivalent Fe(5), two equivalent Fe(8), one Sb(3), one Sb(5), two equivalent Sb(12), and two equivalent Sb(9) atoms. In the fourth Zr site, Zr(4) is bonded in a 8-coordinate geometry to two equivalent Fe(6), one Sb(1), one Sb(6), two equivalent Sb(10), and two equivalent Sb(7) atoms. In the fifth Zr site, Zr(5) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent Fe(7), one Sb(2), one Sb(4), two equivalent Sb(11), and two equivalent Sb(8) atoms. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one Fe(2), two equivalent Fe(8), one Sb(3), one Sb(5), two equivalent Sb(12), and two equivalent Sb(9) atoms. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to one Fe(4), one Fe(6), one Sb(11), one Sb(7), two equivalent Sb(1), and two equivalent Sb(4) atoms. In the eighth Zr site, Zr(8) is bonded in a 7-coordinate geometry to one Fe(5), one Sb(12), one Sb(8), two equivalent Sb(2), and two equivalent Sb(5) atoms. In the ninth Zr site, Zr(9) is bonded in a 7-coordinate geometry to one Fe(3), one Sb(10), one Sb(9), two equivalent Sb(3), and two equivalent Sb(6) atoms. In the tenth Zr site, Zr(10) is bonded in a 7-coordinate geometry to one Fe(6), one Sb(11), one Sb(7), two equivalent Sb(1), and two equivalent Sb(4) atoms. In the eleventh Zr site, Zr(11) is bonded in a 10-coordinate geometry to one Fe(5), one Fe(7), two equivalent Fe(1), one Sb(12), one Sb(8), two equivalent Sb(2), and two equivalent Sb(5) atoms. In the twelfth Zr site, Zr(12) is bonded in a 10-coordinate geometry to one Fe(3), one Fe(8), two equivalent Fe(2), one Sb(10), one Sb(9), two equivalent Sb(3), and two equivalent Sb(6) atoms. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Zr(5), two equivalent Zr(11), one Sb(2), one Sb(5), and two equivalent Sb(8) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Zr(3), one Zr(6), two equivalent Zr(12), one Sb(3), one Sb(6), and two equivalent Sb(9) atoms. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Zr(12), one Zr(9), two equivalent Zr(1), one Sb(10), one Sb(7), and two equivalent Sb(6) atoms. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Zr(7), two equivalent Zr(2), one Sb(11), one Sb(8), and two equivalent Sb(4) atoms. In the fifth Fe site, Fe(5) is bonded in a 7-coordinate geometry to one Zr(11), one Zr(8), two equivalent Zr(3), one Sb(12), one Sb(9), and two equivalent Sb(5) atoms. In the sixth Fe site, Fe(6) is bonded in a 7-coordinate geometry to one Zr(10), one Zr(7), two equivalent Zr(4), one Sb(10), one Sb(7), and two equivalent Sb(1) atoms. In the seventh Fe site, Fe(7) is bonded in a 7-coordinate geometry to one Zr(11), two equivalent Zr(5), one Sb(11), one Sb(8), and two equivalent Sb(2) atoms. In the eighth Fe site, Fe(8) is bonded in a 7-coordinate geometry to one Zr(12), two equivalent Zr(3), two equivalent Zr(6), one Sb(12), one Sb(9), and two equivalent Sb(3) atoms. There are twelve inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(10), two equivalent Zr(7), and two equivalent Fe(6) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(5), two equivalent Zr(11), two equivalent Zr(8), one Fe(1), and two equivalent Fe(7) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Zr(3), one Zr(6), two equivalent Zr(12), two equivalent Zr(9), one Fe(2), and two equivalent Fe(8) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(5), two equivalent Zr(10), two equivalent Zr(7), and two equivalent Fe(4) atoms. In the fifth Sb site, Sb(5) is bonded in a 9-coordinate geometry to one Zr(3), one Zr(6), two equivalent Zr(11), two equivalent Zr(8), one Fe(1), and two equivalent Fe(5) atoms. In the sixth Sb site, Sb(6) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(12), two equivalent Zr(9), one Fe(2), and two equivalent Fe(3) atoms. In the seventh Sb site, Sb(7) is bonded in a 8-coordinate geometry to one Zr(10), one Zr(7), two equivalent Zr(1), two equivalent Zr(4), one Fe(3), and one Fe(6) atom. In the eighth Sb site, Sb(8) is bonded in a 10-coordinate geometry to one Zr(11), one Zr(8), two equivalent Zr(2), two equivalent Zr(5), one Fe(4), one Fe(7), and two equivalent Fe(1) atoms. In the ninth Sb site, Sb(9) is bonded in a 10-coordinate geometry to one Zr(12), one Zr(9), two equivalent Zr(3), two equivalent Zr(6), one Fe(5), one Fe(8), and two equivalent Fe(2) atoms. In the tenth Sb site, Sb(10) is bonded in a 8-coordinate geometry to one Zr(12), one Zr(9), two equivalent Zr(1), two equivalent Zr(4), one Fe(3), and one Fe(6) atom. In the eleventh Sb site, Sb(11) is bonded in a 8-coordinate geometry to one Zr(10), one Zr(7), two equivalent Zr(2), two equivalent Zr(5), one Fe(4), and one Fe(7) atom. In the twelfth Sb site, Sb(12) is bonded in a 8-coordinate geometry to one Zr(11), one Zr(8), two equivalent Zr(3), two equivalent Zr(6), one Fe(5), and one Fe(8) atom.
Zr3Fe2Sb3 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are twelve inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Fe(3), one Sb(1), one Sb(6), two equivalent Sb(10), and two equivalent Sb(7) atoms. Both Zr(1)-Fe(3) bond lengths are 2.81 Å. The Zr(1)-Sb(1) bond length is 3.00 Å. The Zr(1)-Sb(6) bond length is 3.10 Å. Both Zr(1)-Sb(10) bond lengths are 3.01 Å. Both Zr(1)-Sb(7) bond lengths are 3.00 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent Fe(4), one Sb(2), one Sb(4), two equivalent Sb(11), and two equivalent Sb(8) atoms. Both Zr(2)-Fe(4) bond lengths are 2.78 Å. The Zr(2)-Sb(2) bond length is 3.06 Å. The Zr(2)-Sb(4) bond length is 3.15 Å. Both Zr(2)-Sb(11) bond lengths are 3.03 Å. Both Zr(2)-Sb(8) bond lengths are 2.97 Å. In the third Zr site, Zr(3) is bonded in a 11-coordinate geometry to one Fe(2), two equivalent Fe(5), two equivalent Fe(8), one Sb(3), one Sb(5), two equivalent Sb(12), and two equivalent Sb(9) atoms. The Zr(3)-Fe(2) bond length is 3.24 Å. Both Zr(3)-Fe(5) bond lengths are 2.82 Å. Both Zr(3)-Fe(8) bond lengths are 3.43 Å. The Zr(3)-Sb(3) bond length is 3.03 Å. The Zr(3)-Sb(5) bond length is 3.11 Å. Both Zr(3)-Sb(12) bond lengths are 3.03 Å. Both Zr(3)-Sb(9) bond lengths are 2.97 Å. In the fourth Zr site, Zr(4) is bonded in a 8-coordinate geometry to two equivalent Fe(6), one Sb(1), one Sb(6), two equivalent Sb(10), and two equivalent Sb(7) atoms. Both Zr(4)-Fe(6) bond lengths are 2.74 Å. The Zr(4)-Sb(1) bond length is 3.11 Å. The Zr(4)-Sb(6) bond length is 3.00 Å. Both Zr(4)-Sb(10) bond lengths are 3.03 Å. Both Zr(4)-Sb(7) bond lengths are 3.02 Å. In the fifth Zr site, Zr(5) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent Fe(7), one Sb(2), one Sb(4), two equivalent Sb(11), and two equivalent Sb(8) atoms. The Zr(5)-Fe(1) bond length is 2.85 Å. Both Zr(5)-Fe(7) bond lengths are 2.81 Å. The Zr(5)-Sb(2) bond length is 3.21 Å. The Zr(5)-Sb(4) bond length is 3.00 Å. Both Zr(5)-Sb(11) bond lengths are 2.99 Å. Both Zr(5)-Sb(8) bond lengths are 3.01 Å. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one Fe(2), two equivalent Fe(8), one Sb(3), one Sb(5), two equivalent Sb(12), and two equivalent Sb(9) atoms. The Zr(6)-Fe(2) bond length is 2.82 Å. Both Zr(6)-Fe(8) bond lengths are 2.78 Å. The Zr(6)-Sb(3) bond length is 3.19 Å. The Zr(6)-Sb(5) bond length is 2.99 Å. Both Zr(6)-Sb(12) bond lengths are 3.01 Å. Both Zr(6)-Sb(9) bond lengths are 3.00 Å. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to one Fe(4), one Fe(6), one Sb(11), one Sb(7), two equivalent Sb(1), and two equivalent Sb(4) atoms. The Zr(7)-Fe(4) bond length is 2.75 Å. The Zr(7)-Fe(6) bond length is 3.25 Å. The Zr(7)-Sb(11) bond length is 3.08 Å. The Zr(7)-Sb(7) bond length is 2.92 Å. Both Zr(7)-Sb(1) bond lengths are 2.95 Å. Both Zr(7)-Sb(4) bond lengths are 2.99 Å. In the eighth Zr site, Zr(8) is bonded in a 7-coordinate geometry to one Fe(5), one Sb(12), one Sb(8), two equivalent Sb(2), and two equivalent Sb(5) atoms. The Zr(8)-Fe(5) bond length is 2.75 Å. The Zr(8)-Sb(12) bond length is 3.12 Å. The Zr(8)-Sb(8) bond length is 2.96 Å. Both Zr(8)-Sb(2) bond lengths are 2.96 Å. Both Zr(8)-Sb(5) bond lengths are 3.01 Å. In the ninth Zr site, Zr(9) is bonded in a 7-coordinate geometry to one Fe(3), one Sb(10), one Sb(9), two equivalent Sb(3), and two equivalent Sb(6) atoms. The Zr(9)-Fe(3) bond length is 2.74 Å. The Zr(9)-Sb(10) bond length is 3.12 Å. The Zr(9)-Sb(9) bond length is 2.97 Å. Both Zr(9)-Sb(3) bond lengths are 2.97 Å. Both Zr(9)-Sb(6) bond lengths are 3.00 Å. In the tenth Zr site, Zr(10) is bonded in a 7-coordinate geometry to one Fe(6), one Sb(11), one Sb(7), two equivalent Sb(1), and two equivalent Sb(4) atoms. The Zr(10)-Fe(6) bond length is 2.76 Å. The Zr(10)-Sb(11) bond length is 2.94 Å. The Zr(10)-Sb(7) bond length is 3.06 Å. Both Zr(10)-Sb(1) bond lengths are 2.99 Å. Both Zr(10)-Sb(4) bond lengths are 2.96 Å. In the eleventh Zr site, Zr(11) is bonded in a 10-coordinate geometry to one Fe(5), one Fe(7), two equivalent Fe(1), one Sb(12), one Sb(8), two equivalent Sb(2), and two equivalent Sb(5) atoms. The Zr(11)-Fe(5) bond length is 3.21 Å. The Zr(11)-Fe(7) bond length is 2.81 Å. Both Zr(11)-Fe(1) bond lengths are 2.78 Å. The Zr(11)-Sb(12) bond length is 2.95 Å. The Zr(11)-Sb(8) bond length is 3.14 Å. Both Zr(11)-Sb(2) bond lengths are 3.03 Å. Both Zr(11)-Sb(5) bond lengths are 2.97 Å. In the twelfth Zr site, Zr(12) is bonded in a 10-coordinate geometry to one Fe(3), one Fe(8), two equivalent Fe(2), one Sb(10), one Sb(9), two equivalent Sb(3), and two equivalent Sb(6) atoms. The Zr(12)-Fe(3) bond length is 3.19 Å. The Zr(12)-Fe(8) bond length is 2.83 Å. Both Zr(12)-Fe(2) bond lengths are 2.79 Å. The Zr(12)-Sb(10) bond length is 2.94 Å. The Zr(12)-Sb(9) bond length is 3.17 Å. Both Zr(12)-Sb(3) bond lengths are 3.03 Å. Both Zr(12)-Sb(6) bond lengths are 2.96 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Zr(5), two equivalent Zr(11), one Sb(2), one Sb(5), and two equivalent Sb(8) atoms. The Fe(1)-Sb(2) bond length is 2.66 Å. The Fe(1)-Sb(5) bond length is 2.59 Å. Both Fe(1)-Sb(8) bond lengths are 2.57 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Zr(3), one Zr(6), two equivalent Zr(12), one Sb(3), one Sb(6), and two equivalent Sb(9) atoms. The Fe(2)-Sb(3) bond length is 2.66 Å. The Fe(2)-Sb(6) bond length is 2.61 Å. Both Fe(2)-Sb(9) bond lengths are 2.57 Å. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Zr(12), one Zr(9), two equivalent Zr(1), one Sb(10), one Sb(7), and two equivalent Sb(6) atoms. The Fe(3)-Sb(10) bond length is 2.56 Å. The Fe(3)-Sb(7) bond length is 2.65 Å. Both Fe(3)-Sb(6) bond lengths are 2.51 Å. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Zr(7), two equivalent Zr(2), one Sb(11), one Sb(8), and two equivalent Sb(4) atoms. The Fe(4)-Sb(11) bond length is 2.57 Å. The Fe(4)-Sb(8) bond length is 2.57 Å. Both Fe(4)-Sb(4) bond lengths are 2.58 Å. In the fifth Fe site, Fe(5) is bonded in a 7-coordinate geometry to one Zr(11), one Zr(8), two equivalent Zr(3), one Sb(12), one Sb(9), and two equivalent Sb(5) atoms. The Fe(5)-Sb(12) bond length is 2.55 Å. The Fe(5)-Sb(9) bond length is 2.58 Å. Both Fe(5)-Sb(5) bond lengths are 2.52 Å. In the sixth Fe site, Fe(6) is bonded in a 7-coordinate geometry to one Zr(10), one Zr(7), two equivalent Zr(4), one Sb(10), one Sb(7), and two equivalent Sb(1) atoms. The Fe(6)-Sb(10) bond length is 2.65 Å. The Fe(6)-Sb(7) bond length is 2.60 Å. Both Fe(6)-Sb(1) bond lengths are 2.58 Å. In the seventh Fe site, Fe(7) is bonded in a 7-coordinate geometry to one Zr(11), two equivalent Zr(5), one Sb(11), one Sb(8), and two equivalent Sb(2) atoms. The Fe(7)-Sb(11) bond length is 2.67 Å. The Fe(7)-Sb(8) bond length is 2.59 Å. Both Fe(7)-Sb(2) bond lengths are 2.58 Å. In the eighth Fe site, Fe(8) is bonded in a 7-coordinate geometry to one Zr(12), two equivalent Zr(3), two equivalent Zr(6), one Sb(12), one Sb(9), and two equivalent Sb(3) atoms. The Fe(8)-Sb(12) bond length is 2.67 Å. The Fe(8)-Sb(9) bond length is 2.60 Å. Both Fe(8)-Sb(3) bond lengths are 2.60 Å. There are twelve inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(10), two equivalent Zr(7), and two equivalent Fe(6) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(5), two equivalent Zr(11), two equivalent Zr(8), one Fe(1), and two equivalent Fe(7) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Zr(3), one Zr(6), two equivalent Zr(12), two equivalent Zr(9), one Fe(2), and two equivalent Fe(8) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(5), two equivalent Zr(10), two equivalent Zr(7), and two equivalent Fe(4) atoms. In the fifth Sb site, Sb(5) is bonded in a 9-coordinate geometry to one Zr(3), one Zr(6), two equivalent Zr(11), two equivalent Zr(8), one Fe(1), and two equivalent Fe(5) atoms. In the sixth Sb site, Sb(6) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(12), two equivalent Zr(9), one Fe(2), and two equivalent Fe(3) atoms. In the seventh Sb site, Sb(7) is bonded in a 8-coordinate geometry to one Zr(10), one Zr(7), two equivalent Zr(1), two equivalent Zr(4), one Fe(3), and one Fe(6) atom. In the eighth Sb site, Sb(8) is bonded in a 10-coordinate geometry to one Zr(11), one Zr(8), two equivalent Zr(2), two equivalent Zr(5), one Fe(4), one Fe(7), and two equivalent Fe(1) atoms. In the ninth Sb site, Sb(9) is bonded in a 10-coordinate geometry to one Zr(12), one Zr(9), two equivalent Zr(3), two equivalent Zr(6), one Fe(5), one Fe(8), and two equivalent Fe(2) atoms. In the tenth Sb site, Sb(10) is bonded in a 8-coordinate geometry to one Zr(12), one Zr(9), two equivalent Zr(1), two equivalent Zr(4), one Fe(3), and one Fe(6) atom. In the eleventh Sb site, Sb(11) is bonded in a 8-coordinate geometry to one Zr(10), one Zr(7), two equivalent Zr(2), two equivalent Zr(5), one Fe(4), and one Fe(7) atom. In the twelfth Sb site, Sb(12) is bonded in a 8-coordinate geometry to one Zr(11), one Zr(8), two equivalent Zr(3), two equivalent Zr(6), one Fe(5), and one Fe(8) atom.