The crystal structure described by Tb4Fe34C3 crystallizes in the triclinic P-1 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted bent 120 degrees geometry to one Fe(11), one Fe(12), one Fe(7), one Fe(9), two equivalent Fe(5), three equivalent Fe(13), one C(1), and one C(2) atom. In the second Tb site, Tb(2) is bonded in a distorted single-bond geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(8), two equivalent Fe(4), two equivalent Fe(6), three equivalent Fe(14), three equivalent Fe(18), and one C(1) atom. There are eighteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(13), one Fe(18), one Fe(6), one Fe(7), one Fe(8), and one C(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(14), one Fe(4), one Fe(5), one Fe(7), one Fe(8), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(12), one Fe(13), one Fe(5), one Fe(7), one Fe(8), one Fe(9), and one C(2) atom. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to two equivalent Tb(2), one Fe(10), one Fe(12), one Fe(14), one Fe(16), one Fe(2), one Fe(6), one Fe(7), one Fe(8), and two equivalent Fe(18) atoms. In the fifth Fe site, Fe(5) is bonded to two equivalent Tb(1), one Fe(11), one Fe(15), one Fe(17), one Fe(2), one Fe(3), one Fe(7), one Fe(8), one Fe(9), and two equivalent Fe(13) atoms to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(6)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, corners with two equivalent C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(9)Tb2Fe10 cuboctahedra,  an edgeedge with one C(1)Tb2Fe4 octahedra,  an edgeedge with one C(2)Tb2Fe4 octahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, and faces with three equivalent Fe(13)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-29°. In the sixth Fe site, Fe(6) is bonded to two equivalent Tb(2), one Fe(1), one Fe(10), one Fe(11), one Fe(16), one Fe(18), one Fe(4), one Fe(7), one Fe(8), and two equivalent Fe(14) atoms to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(6)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra,  an edgeedge with one Fe(10)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(5)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra,  an edgeedge with one C(1)Tb2Fe4 octahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with three equivalent Fe(14)Tb3Fe9 cuboctahedra, and faces with three equivalent Fe(18)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the seventh Fe site, Fe(7) is bonded in a 14-coordinate geometry to one Tb(1), one Fe(1), one Fe(11), one Fe(12), one Fe(13), one Fe(16), one Fe(17), one Fe(2), one Fe(3), one Fe(4), one Fe(5), one Fe(6), one Fe(8), and one Fe(9) atom. In the eighth Fe site, Fe(8) is bonded in a 14-coordinate geometry to one Tb(2), one Fe(1), one Fe(10), one Fe(11), one Fe(12), one Fe(14), one Fe(15), one Fe(18), one Fe(2), one Fe(3), one Fe(4), one Fe(5), one Fe(6), and one Fe(7) atom. In the ninth Fe site, Fe(9) is bonded to two equivalent Tb(1), two equivalent Fe(13), two equivalent Fe(17), two equivalent Fe(3), two equivalent Fe(5), and two equivalent Fe(7) atoms to form FeTb2Fe10 cuboctahedra that share corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with two equivalent Fe(5)Tb2Fe10 cuboctahedra, edges with two equivalent Fe(13)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(13)Tb3Fe9 cuboctahedra, and faces with two equivalent C(2)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the tenth Fe site, Fe(10) is bonded to two equivalent Tb(2), two equivalent Fe(14), two equivalent Fe(18), two equivalent Fe(4), two equivalent Fe(6), and two equivalent Fe(8) atoms to form FeTb2Fe10 cuboctahedra that share corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with two equivalent Fe(6)Tb2Fe10 cuboctahedra, edges with two equivalent Fe(14)Tb3Fe9 cuboctahedra, edges with two equivalent Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(6)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(14)Tb3Fe9 cuboctahedra, and faces with two equivalent Fe(18)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh Fe site, Fe(11) is bonded to one Tb(1), one Tb(2), one Fe(1), one Fe(13), one Fe(14), one Fe(15), one Fe(16), one Fe(2), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(6)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(13)Tb3Fe9 cuboctahedra,  a cornercorner with one Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(18)Tb3Fe9 cuboctahedra,  a cornercorner with one C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(5)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(13)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(14)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, and faces with two equivalent C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the twelfth Fe site, Fe(12) is bonded to one Tb(1), one Tb(2), one Fe(1), one Fe(15), one Fe(16), one Fe(17), one Fe(18), one Fe(2), one Fe(3), one Fe(4), one Fe(7), and one Fe(8) atom to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with three equivalent Fe(14)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(13)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(14)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one C(2)Tb2Fe4 octahedra, and faces with two equivalent C(1)Tb2Fe4 octahedra. In the thirteenth Fe site, Fe(13) is bonded to three equivalent Tb(1), one Fe(1), one Fe(11), one Fe(15), one Fe(17), one Fe(3), one Fe(7), one Fe(9), and two equivalent Fe(5) atoms to form distorted FeTb3Fe9 cuboctahedra that share  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(14)Tb3Fe9 cuboctahedra,  a cornercorner with one Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, corners with two equivalent C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(12)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(9)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(12)Tb2Fe10 cuboctahedra,  a faceface with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra, faces with three equivalent Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one C(1)Tb2Fe4 octahedra, and  a faceface with one C(2)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. In the fourteenth Fe site, Fe(14) is bonded to three equivalent Tb(2), one Fe(10), one Fe(11), one Fe(16), one Fe(18), one Fe(2), one Fe(4), one Fe(8), and two equivalent Fe(6) atoms to form FeTb3Fe9 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with three equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra,  an edgeedge with one Fe(10)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(12)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(14)Tb3Fe9 cuboctahedra, edges with two equivalent Fe(18)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(12)Tb2Fe10 cuboctahedra,  a faceface with one Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra, faces with three equivalent Fe(6)Tb2Fe10 cuboctahedra, faces with three equivalent Fe(18)Tb3Fe9 cuboctahedra, and  a faceface with one C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. In the fifteenth Fe site, Fe(15) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(13), one Fe(5), one Fe(8), and one C(1) atom. In the sixteenth Fe site, Fe(16) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(14), one Fe(18), one Fe(4), one Fe(6), one Fe(7), and one C(1) atom. In the seventeenth Fe site, Fe(17) is bonded in a single-bond geometry to one Fe(12), one Fe(13), one Fe(5), one Fe(7), one Fe(9), and one C(2) atom. In the eighteenth Fe site, Fe(18) is bonded to three equivalent Tb(2), one Fe(1), one Fe(10), one Fe(12), one Fe(14), one Fe(16), one Fe(6), one Fe(8), and two equivalent Fe(4) atoms to form FeTb3Fe9 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(12)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with three equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra,  an edgeedge with one Fe(10)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(12)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra, edges with two equivalent Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(12)Tb2Fe10 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with three equivalent Fe(6)Tb2Fe10 cuboctahedra, faces with three equivalent Fe(14)Tb3Fe9 cuboctahedra, and  a faceface with one C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 66-70°. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Tb(1), one Tb(2), one Fe(1), one Fe(15), one Fe(16), and one Fe(2) atom to form CTb2Fe4 octahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra,  a cornercorner with one C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(5)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, and faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C(2) is bonded to two equivalent Tb(1), two equivalent Fe(17), and two equivalent Fe(3) atoms to form CTb2Fe4 octahedra that share corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with four equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with four equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with two equivalent Fe(5)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(9)Tb2Fe10 cuboctahedra, and faces with two equivalent Fe(13)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb4Fe34C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.450
_cell_length_b   6.483
_cell_length_c   12.928
_cell_angle_alpha   83.751
_cell_angle_beta   83.283
_cell_angle_gamma   83.912
_symmetry_Int_Tables_number   1
_cell_volume   531.314
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tb  Tb0  1  0.348  0.336  0.423  1.0
  Tb  Tb1  1  0.339  0.339  0.925  1.0
  Tb  Tb2  1  0.652  0.664  0.577  1.0
  Tb  Tb3  1  0.661  0.661  0.075  1.0
  Fe  Fe4  1  0.285  0.714  0.250  1.0
  Fe  Fe5  1  0.285  0.715  0.751  1.0
  Fe  Fe6  1  0.999  0.286  0.608  1.0
  Fe  Fe7  1  0.999  0.288  0.105  1.0
  Fe  Fe8  1  0.713  0.998  0.393  1.0
  Fe  Fe9  1  0.711  0.002  0.894  1.0
  Fe  Fe10  1  0.001  0.714  0.392  1.0
  Fe  Fe11  1  0.001  0.712  0.895  1.0
  Fe  Fe12  1  0.287  0.002  0.607  1.0
  Fe  Fe13  1  0.289  0.998  0.106  1.0
  Fe  Fe14  1  0.715  0.286  0.750  1.0
  Fe  Fe15  1  0.715  0.285  0.249  1.0
  Fe  Fe16  1  0.096  0.097  0.298  1.0
  Fe  Fe17  1  0.096  0.096  0.799  1.0
  Fe  Fe18  1  0.904  0.903  0.702  1.0
  Fe  Fe19  1  0.904  0.904  0.201  1.0
  Fe  Fe20  1  0.000  0.000  0.500  1.0
  Fe  Fe21  1  0.000  0.000  0.000  1.0
  Fe  Fe22  1  0.500  0.001  0.250  1.0
  Fe  Fe23  1  0.500  0.999  0.750  1.0
  Fe  Fe24  1  0.002  0.499  0.751  1.0
  Fe  Fe25  1  0.998  0.501  0.249  1.0
  Fe  Fe26  1  0.655  0.146  0.577  1.0
  Fe  Fe27  1  0.655  0.150  0.077  1.0
  Fe  Fe28  1  0.655  0.659  0.323  1.0
  Fe  Fe29  1  0.658  0.657  0.826  1.0
  Fe  Fe30  1  0.148  0.658  0.578  1.0
  Fe  Fe31  1  0.149  0.656  0.077  1.0
  Fe  Fe32  1  0.345  0.854  0.423  1.0
  Fe  Fe33  1  0.345  0.850  0.923  1.0
  Fe  Fe34  1  0.345  0.341  0.677  1.0
  Fe  Fe35  1  0.342  0.343  0.174  1.0
  Fe  Fe36  1  0.852  0.342  0.422  1.0
  Fe  Fe37  1  0.851  0.344  0.923  1.0
  C  C38  1  0.500  0.501  0.751  1.0
  C  C39  1  0.500  0.499  0.249  1.0
  C  C40  1  0.000  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by Tb4Fe34C3 crystallizes in the triclinic P-1 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted bent 120 degrees geometry to one Fe(11), one Fe(12), one Fe(7), one Fe(9), two equivalent Fe(5), three equivalent Fe(13), one C(1), and one C(2) atom. In the second Tb site, Tb(2) is bonded in a distorted single-bond geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(8), two equivalent Fe(4), two equivalent Fe(6), three equivalent Fe(14), three equivalent Fe(18), and one C(1) atom. There are eighteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(13), one Fe(18), one Fe(6), one Fe(7), one Fe(8), and one C(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(14), one Fe(4), one Fe(5), one Fe(7), one Fe(8), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(12), one Fe(13), one Fe(5), one Fe(7), one Fe(8), one Fe(9), and one C(2) atom. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to two equivalent Tb(2), one Fe(10), one Fe(12), one Fe(14), one Fe(16), one Fe(2), one Fe(6), one Fe(7), one Fe(8), and two equivalent Fe(18) atoms. In the fifth Fe site, Fe(5) is bonded to two equivalent Tb(1), one Fe(11), one Fe(15), one Fe(17), one Fe(2), one Fe(3), one Fe(7), one Fe(8), one Fe(9), and two equivalent Fe(13) atoms to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(6)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, corners with two equivalent C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(9)Tb2Fe10 cuboctahedra,  an edgeedge with one C(1)Tb2Fe4 octahedra,  an edgeedge with one C(2)Tb2Fe4 octahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, and faces with three equivalent Fe(13)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-29°. In the sixth Fe site, Fe(6) is bonded to two equivalent Tb(2), one Fe(1), one Fe(10), one Fe(11), one Fe(16), one Fe(18), one Fe(4), one Fe(7), one Fe(8), and two equivalent Fe(14) atoms to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(6)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra,  an edgeedge with one Fe(10)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(5)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra,  an edgeedge with one C(1)Tb2Fe4 octahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with three equivalent Fe(14)Tb3Fe9 cuboctahedra, and faces with three equivalent Fe(18)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the seventh Fe site, Fe(7) is bonded in a 14-coordinate geometry to one Tb(1), one Fe(1), one Fe(11), one Fe(12), one Fe(13), one Fe(16), one Fe(17), one Fe(2), one Fe(3), one Fe(4), one Fe(5), one Fe(6), one Fe(8), and one Fe(9) atom. In the eighth Fe site, Fe(8) is bonded in a 14-coordinate geometry to one Tb(2), one Fe(1), one Fe(10), one Fe(11), one Fe(12), one Fe(14), one Fe(15), one Fe(18), one Fe(2), one Fe(3), one Fe(4), one Fe(5), one Fe(6), and one Fe(7) atom. In the ninth Fe site, Fe(9) is bonded to two equivalent Tb(1), two equivalent Fe(13), two equivalent Fe(17), two equivalent Fe(3), two equivalent Fe(5), and two equivalent Fe(7) atoms to form FeTb2Fe10 cuboctahedra that share corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with two equivalent Fe(5)Tb2Fe10 cuboctahedra, edges with two equivalent Fe(13)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(13)Tb3Fe9 cuboctahedra, and faces with two equivalent C(2)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the tenth Fe site, Fe(10) is bonded to two equivalent Tb(2), two equivalent Fe(14), two equivalent Fe(18), two equivalent Fe(4), two equivalent Fe(6), and two equivalent Fe(8) atoms to form FeTb2Fe10 cuboctahedra that share corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with two equivalent Fe(6)Tb2Fe10 cuboctahedra, edges with two equivalent Fe(14)Tb3Fe9 cuboctahedra, edges with two equivalent Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(6)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(14)Tb3Fe9 cuboctahedra, and faces with two equivalent Fe(18)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh Fe site, Fe(11) is bonded to one Tb(1), one Tb(2), one Fe(1), one Fe(13), one Fe(14), one Fe(15), one Fe(16), one Fe(2), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(6)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(13)Tb3Fe9 cuboctahedra,  a cornercorner with one Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(18)Tb3Fe9 cuboctahedra,  a cornercorner with one C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(5)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(13)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(14)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, and faces with two equivalent C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the twelfth Fe site, Fe(12) is bonded to one Tb(1), one Tb(2), one Fe(1), one Fe(15), one Fe(16), one Fe(17), one Fe(18), one Fe(2), one Fe(3), one Fe(4), one Fe(7), and one Fe(8) atom to form distorted FeTb2Fe10 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with three equivalent Fe(14)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(13)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(14)Tb3Fe9 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one C(2)Tb2Fe4 octahedra, and faces with two equivalent C(1)Tb2Fe4 octahedra. In the thirteenth Fe site, Fe(13) is bonded to three equivalent Tb(1), one Fe(1), one Fe(11), one Fe(15), one Fe(17), one Fe(3), one Fe(7), one Fe(9), and two equivalent Fe(5) atoms to form distorted FeTb3Fe9 cuboctahedra that share  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(14)Tb3Fe9 cuboctahedra,  a cornercorner with one Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, corners with two equivalent C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(12)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(9)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(12)Tb2Fe10 cuboctahedra,  a faceface with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(9)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra, faces with three equivalent Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one C(1)Tb2Fe4 octahedra, and  a faceface with one C(2)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. In the fourteenth Fe site, Fe(14) is bonded to three equivalent Tb(2), one Fe(10), one Fe(11), one Fe(16), one Fe(18), one Fe(2), one Fe(4), one Fe(8), and two equivalent Fe(6) atoms to form FeTb3Fe9 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(11)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with three equivalent Fe(12)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra,  an edgeedge with one Fe(10)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(12)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(14)Tb3Fe9 cuboctahedra, edges with two equivalent Fe(18)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(12)Tb2Fe10 cuboctahedra,  a faceface with one Fe(5)Tb2Fe10 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra, faces with three equivalent Fe(6)Tb2Fe10 cuboctahedra, faces with three equivalent Fe(18)Tb3Fe9 cuboctahedra, and  a faceface with one C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. In the fifteenth Fe site, Fe(15) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(13), one Fe(5), one Fe(8), and one C(1) atom. In the sixteenth Fe site, Fe(16) is bonded in a single-bond geometry to one Fe(11), one Fe(12), one Fe(14), one Fe(18), one Fe(4), one Fe(6), one Fe(7), and one C(1) atom. In the seventeenth Fe site, Fe(17) is bonded in a single-bond geometry to one Fe(12), one Fe(13), one Fe(5), one Fe(7), one Fe(9), and one C(2) atom. In the eighteenth Fe site, Fe(18) is bonded to three equivalent Tb(2), one Fe(1), one Fe(10), one Fe(12), one Fe(14), one Fe(16), one Fe(6), one Fe(8), and two equivalent Fe(4) atoms to form FeTb3Fe9 cuboctahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(12)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(5)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with three equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with three equivalent Fe(18)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra,  an edgeedge with one Fe(10)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(11)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(12)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(18)Tb3Fe9 cuboctahedra, edges with two equivalent Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(10)Tb2Fe10 cuboctahedra,  a faceface with one Fe(11)Tb2Fe10 cuboctahedra,  a faceface with one Fe(12)Tb2Fe10 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with three equivalent Fe(6)Tb2Fe10 cuboctahedra, faces with three equivalent Fe(14)Tb3Fe9 cuboctahedra, and  a faceface with one C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 66-70°. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Tb(1), one Tb(2), one Fe(1), one Fe(15), one Fe(16), and one Fe(2) atom to form CTb2Fe4 octahedra that share  a cornercorner with one Fe(10)Tb2Fe10 cuboctahedra,  a cornercorner with one Fe(9)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(6)Tb2Fe10 cuboctahedra, corners with two equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(14)Tb3Fe9 cuboctahedra, corners with two equivalent Fe(18)Tb3Fe9 cuboctahedra,  a cornercorner with one C(2)Tb2Fe4 octahedra,  an edgeedge with one Fe(5)Tb2Fe10 cuboctahedra,  an edgeedge with one Fe(6)Tb2Fe10 cuboctahedra,  a faceface with one Fe(13)Tb3Fe9 cuboctahedra,  a faceface with one Fe(14)Tb3Fe9 cuboctahedra,  a faceface with one Fe(18)Tb3Fe9 cuboctahedra, faces with two equivalent Fe(11)Tb2Fe10 cuboctahedra, and faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C(2) is bonded to two equivalent Tb(1), two equivalent Fe(17), and two equivalent Fe(3) atoms to form CTb2Fe4 octahedra that share corners with two equivalent Fe(11)Tb2Fe10 cuboctahedra, corners with four equivalent Fe(5)Tb2Fe10 cuboctahedra, corners with four equivalent Fe(13)Tb3Fe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with two equivalent Fe(5)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(12)Tb2Fe10 cuboctahedra, faces with two equivalent Fe(9)Tb2Fe10 cuboctahedra, and faces with two equivalent Fe(13)Tb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb4Fe34C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.450
_cell_length_b   6.483
_cell_length_c   12.928
_cell_angle_alpha   83.751
_cell_angle_beta   83.283
_cell_angle_gamma   83.912
_symmetry_Int_Tables_number   1
_cell_volume   531.314
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tb  Tb0  1  0.348  0.336  0.423  1.0
  Tb  Tb1  1  0.339  0.339  0.925  1.0
  Tb  Tb2  1  0.652  0.664  0.577  1.0
  Tb  Tb3  1  0.661  0.661  0.075  1.0
  Fe  Fe4  1  0.285  0.714  0.250  1.0
  Fe  Fe5  1  0.285  0.715  0.751  1.0
  Fe  Fe6  1  0.999  0.286  0.608  1.0
  Fe  Fe7  1  0.999  0.288  0.105  1.0
  Fe  Fe8  1  0.713  0.998  0.393  1.0
  Fe  Fe9  1  0.711  0.002  0.894  1.0
  Fe  Fe10  1  0.001  0.714  0.392  1.0
  Fe  Fe11  1  0.001  0.712  0.895  1.0
  Fe  Fe12  1  0.287  0.002  0.607  1.0
  Fe  Fe13  1  0.289  0.998  0.106  1.0
  Fe  Fe14  1  0.715  0.286  0.750  1.0
  Fe  Fe15  1  0.715  0.285  0.249  1.0
  Fe  Fe16  1  0.096  0.097  0.298  1.0
  Fe  Fe17  1  0.096  0.096  0.799  1.0
  Fe  Fe18  1  0.904  0.903  0.702  1.0
  Fe  Fe19  1  0.904  0.904  0.201  1.0
  Fe  Fe20  1  0.000  0.000  0.500  1.0
  Fe  Fe21  1  0.000  0.000  0.000  1.0
  Fe  Fe22  1  0.500  0.001  0.250  1.0
  Fe  Fe23  1  0.500  0.999  0.750  1.0
  Fe  Fe24  1  0.002  0.499  0.751  1.0
  Fe  Fe25  1  0.998  0.501  0.249  1.0
  Fe  Fe26  1  0.655  0.146  0.577  1.0
  Fe  Fe27  1  0.655  0.150  0.077  1.0
  Fe  Fe28  1  0.655  0.659  0.323  1.0
  Fe  Fe29  1  0.658  0.657  0.826  1.0
  Fe  Fe30  1  0.148  0.658  0.578  1.0
  Fe  Fe31  1  0.149  0.656  0.077  1.0
  Fe  Fe32  1  0.345  0.854  0.423  1.0
  Fe  Fe33  1  0.345  0.850  0.923  1.0
  Fe  Fe34  1  0.345  0.341  0.677  1.0
  Fe  Fe35  1  0.342  0.343  0.174  1.0
  Fe  Fe36  1  0.852  0.342  0.422  1.0
  Fe  Fe37  1  0.851  0.344  0.923  1.0
  C  C38  1  0.500  0.501  0.751  1.0
  C  C39  1  0.500  0.499  0.249  1.0
  C  C40  1  0.000  0.500  0.500  1.0
[/CIF]
.