Fe23(BC)3 crystallizes in the trigonal R3m space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(8), one B(1), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent C(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9) and three equivalent B(1) atoms. In the fifth Fe site, Fe(5) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9), one B(1), and two equivalent C(1) atoms. In the sixth Fe site, Fe(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10) and three equivalent C(1) atoms. In the seventh Fe site, Fe(7) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), two equivalent B(1), and one C(1) atom. In the eighth Fe site, Fe(8) is bonded in a distorted cuboctahedral geometry to three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the ninth Fe site, Fe(9) is bonded in a distorted tetrahedral geometry to one Fe(4) and three equivalent Fe(5) atoms. In the tenth Fe site, Fe(10) is bonded in a distorted tetrahedral geometry to one Fe(6) and three equivalent Fe(7) atoms. B(1) is bonded in a 8-coordinate geometry to one Fe(4), one Fe(5), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(7) atoms. C(1) is bonded in a 8-coordinate geometry to one Fe(6), one Fe(7), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms.
Fe23(BC)3 crystallizes in the trigonal R3m space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent B(1) atoms. The Fe(1)-Fe(8) bond length is 2.51 Å. Both Fe(1)-B(1) bond lengths are 2.12 Å. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(8), one B(1), and one C(1) atom. The Fe(2)-Fe(8) bond length is 2.54 Å. The Fe(2)-B(1) bond length is 2.12 Å. The Fe(2)-C(1) bond length is 2.11 Å. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent C(1) atoms. The Fe(3)-Fe(8) bond length is 2.57 Å. Both Fe(3)-C(1) bond lengths are 2.11 Å. In the fourth Fe site, Fe(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9) and three equivalent B(1) atoms. The Fe(4)-Fe(9) bond length is 2.40 Å. All Fe(4)-B(1) bond lengths are 2.09 Å. In the fifth Fe site, Fe(5) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9), one B(1), and two equivalent C(1) atoms. The Fe(5)-Fe(9) bond length is 2.42 Å. The Fe(5)-B(1) bond length is 2.11 Å. Both Fe(5)-C(1) bond lengths are 2.05 Å. In the sixth Fe site, Fe(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10) and three equivalent C(1) atoms. The Fe(6)-Fe(10) bond length is 2.43 Å. All Fe(6)-C(1) bond lengths are 2.06 Å. In the seventh Fe site, Fe(7) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), two equivalent B(1), and one C(1) atom. The Fe(7)-Fe(10) bond length is 2.41 Å. Both Fe(7)-B(1) bond lengths are 2.10 Å. The Fe(7)-C(1) bond length is 2.04 Å. In the eighth Fe site, Fe(8) is bonded in a distorted cuboctahedral geometry to three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the ninth Fe site, Fe(9) is bonded in a distorted tetrahedral geometry to one Fe(4) and three equivalent Fe(5) atoms. In the tenth Fe site, Fe(10) is bonded in a distorted tetrahedral geometry to one Fe(6) and three equivalent Fe(7) atoms. B(1) is bonded in a 8-coordinate geometry to one Fe(4), one Fe(5), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(7) atoms. C(1) is bonded in a 8-coordinate geometry to one Fe(6), one Fe(7), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms.