The material described by ErMn12 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 20-coordinate geometry to four equivalent Mn(3), eight equivalent Mn(1), and eight equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Er(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted edge, corner, and face-sharing MnEr2Mn10 cuboctahedra. In the second Mn site, Mn(2) is bonded to two equivalent Er(1), two equivalent Mn(2), four equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of edge, corner, and face-sharing MnEr2Mn10 cuboctahedra. In the third Mn site, Mn(3) is bonded in a 1-coordinate geometry to one Er(1), one Mn(3), four equivalent Mn(1), and four equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_ErMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.896
_cell_length_b   6.448
_cell_length_c   6.448
_cell_angle_alpha   81.704
_cell_angle_beta   67.678
_cell_angle_gamma   67.678
_symmetry_Int_Tables_number   1
_cell_volume   174.212
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.730  0.770  0.770  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.372  0.629  0.629  1.0
  Mn  Mn7  1  1.000  0.371  0.629  1.0
  Mn  Mn8  1  0.000  0.629  0.371  1.0
  Mn  Mn9  1  0.628  0.371  0.371  1.0
  Mn  Mn10  1  0.270  0.230  0.230  1.0
  Mn  Mn11  1  0.500  0.770  0.230  1.0
  Mn  Mn12  1  0.500  0.230  0.770  1.0
[/CIF]
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The material described by ErMn12 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 20-coordinate geometry to four equivalent Mn(3), eight equivalent Mn(1), and eight equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Er(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted edge, corner, and face-sharing MnEr2Mn10 cuboctahedra. In the second Mn site, Mn(2) is bonded to two equivalent Er(1), two equivalent Mn(2), four equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of edge, corner, and face-sharing MnEr2Mn10 cuboctahedra. In the third Mn site, Mn(3) is bonded in a 1-coordinate geometry to one Er(1), one Mn(3), four equivalent Mn(1), and four equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_ErMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.896
_cell_length_b   6.448
_cell_length_c   6.448
_cell_angle_alpha   81.704
_cell_angle_beta   67.678
_cell_angle_gamma   67.678
_symmetry_Int_Tables_number   1
_cell_volume   174.212
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.730  0.770  0.770  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.372  0.629  0.629  1.0
  Mn  Mn7  1  1.000  0.371  0.629  1.0
  Mn  Mn8  1  0.000  0.629  0.371  1.0
  Mn  Mn9  1  0.628  0.371  0.371  1.0
  Mn  Mn10  1  0.270  0.230  0.230  1.0
  Mn  Mn11  1  0.500  0.770  0.230  1.0
  Mn  Mn12  1  0.500  0.230  0.770  1.0
[/CIF]
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