The compound described by TmMn12 crystallizes in the tetragonal I4/mmm space group. Tm(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 Tm(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted face, corner, and edge-sharing MnTm2Mn10 cuboctahedra. In the second Mn site, Mn(3) is bonded to two equivalent Tm(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 MnTm2Mn10 cuboctahedra. In the third Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Tm(1), four equivalent Mn(1), four equivalent Mn(3), and five equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_TmMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.305
_cell_length_b   6.305
_cell_length_c   6.305
_cell_angle_alpha   97.730
_cell_angle_beta   97.730
_cell_angle_gamma   136.969
_symmetry_Int_Tables_number   1
_cell_volume   159.148
_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
  Tm  Tm0  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  0.362  0.362  1.0
  Mn  Mn6  1  0.000  0.638  0.638  1.0
  Mn  Mn7  1  0.638  0.000  0.638  1.0
  Mn  Mn8  1  0.362  0.000  0.362  1.0
  Mn  Mn9  1  0.500  0.274  0.774  1.0
  Mn  Mn10  1  0.500  0.726  0.226  1.0
  Mn  Mn11  1  0.726  0.500  0.226  1.0
  Mn  Mn12  1  0.274  0.500  0.774  1.0
[/CIF]
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The compound described by TmMn12 crystallizes in the tetragonal I4/mmm space group. Tm(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 Tm(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted face, corner, and edge-sharing MnTm2Mn10 cuboctahedra. In the second Mn site, Mn(3) is bonded to two equivalent Tm(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 MnTm2Mn10 cuboctahedra. In the third Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Tm(1), four equivalent Mn(1), four equivalent Mn(3), and five equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_TmMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.305
_cell_length_b   6.305
_cell_length_c   6.305
_cell_angle_alpha   97.730
_cell_angle_beta   97.730
_cell_angle_gamma   136.969
_symmetry_Int_Tables_number   1
_cell_volume   159.148
_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
  Tm  Tm0  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  0.362  0.362  1.0
  Mn  Mn6  1  0.000  0.638  0.638  1.0
  Mn  Mn7  1  0.638  0.000  0.638  1.0
  Mn  Mn8  1  0.362  0.000  0.362  1.0
  Mn  Mn9  1  0.500  0.274  0.774  1.0
  Mn  Mn10  1  0.500  0.726  0.226  1.0
  Mn  Mn11  1  0.726  0.500  0.226  1.0
  Mn  Mn12  1  0.274  0.500  0.774  1.0
[/CIF]
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