The material described by TbMn12 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a 20-coordinate geometry to four equivalent Mn(2), eight equivalent Mn(1), and eight equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Tb(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. In the second Mn site, Mn(3) is bonded to two equivalent Tb(1), two equivalent Mn(3), four equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of distorted face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. In the third Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Tb(1), four equivalent Mn(1), four equivalent Mn(3), and five equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_TbMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.341
_cell_length_c   6.341
_cell_angle_alpha   97.687
_cell_angle_beta   97.687
_cell_angle_gamma   137.094
_symmetry_Int_Tables_number   1
_cell_volume   161.524
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  1.000  0.000  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.361  0.361  1.0
  Mn  Mn6  1  0.000  0.639  0.639  1.0
  Mn  Mn7  1  0.639  0.000  0.639  1.0
  Mn  Mn8  1  0.361  0.000  0.361  1.0
  Mn  Mn9  1  0.500  0.271  0.771  1.0
  Mn  Mn10  1  0.500  0.729  0.229  1.0
  Mn  Mn11  1  0.729  0.500  0.229  1.0
  Mn  Mn12  1  0.271  0.500  0.771  1.0
[/CIF]
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The material described by TbMn12 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a 20-coordinate geometry to four equivalent Mn(2), eight equivalent Mn(1), and eight equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Tb(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. In the second Mn site, Mn(3) is bonded to two equivalent Tb(1), two equivalent Mn(3), four equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of distorted face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. In the third Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Tb(1), four equivalent Mn(1), four equivalent Mn(3), and five equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_TbMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.341
_cell_length_c   6.341
_cell_angle_alpha   97.687
_cell_angle_beta   97.687
_cell_angle_gamma   137.094
_symmetry_Int_Tables_number   1
_cell_volume   161.524
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  1.000  0.000  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.361  0.361  1.0
  Mn  Mn6  1  0.000  0.639  0.639  1.0
  Mn  Mn7  1  0.639  0.000  0.639  1.0
  Mn  Mn8  1  0.361  0.000  0.361  1.0
  Mn  Mn9  1  0.500  0.271  0.771  1.0
  Mn  Mn10  1  0.500  0.729  0.229  1.0
  Mn  Mn11  1  0.729  0.500  0.229  1.0
  Mn  Mn12  1  0.271  0.500  0.771  1.0
[/CIF]
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