The compound described by ErZn12 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 20-coordinate geometry to four equivalent Zn(3), eight equivalent Zn(1), and eight equivalent Zn(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted q6 geometry to two equivalent Er(1), two equivalent Zn(1), four equivalent Zn(2), and four equivalent Zn(3) atoms. In the second Zn site, Zn(2) is bonded to two equivalent Er(1), two equivalent Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms to form a mixture of corner, edge, and face-sharing ZnEr2Zn10 cuboctahedra. In the third Zn site, Zn(3) is bonded in a 10-coordinate geometry to one Er(1), one Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErZn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.080
_cell_length_b   6.695
_cell_length_c   6.695
_cell_angle_alpha   81.725
_cell_angle_beta   67.706
_cell_angle_gamma   67.706
_symmetry_Int_Tables_number   1
_cell_volume   194.911
_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
  Zn  Zn1  1  0.716  0.784  0.784  1.0
  Zn  Zn2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  0.500  0.500  0.000  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
  Zn  Zn6  1  0.354  0.646  0.646  1.0
  Zn  Zn7  1  0.000  0.354  0.646  1.0
  Zn  Zn8  1  0.000  0.646  0.354  1.0
  Zn  Zn9  1  0.646  0.354  0.354  1.0
  Zn  Zn10  1  0.284  0.216  0.216  1.0
  Zn  Zn11  1  0.500  0.784  0.216  1.0
  Zn  Zn12  1  0.500  0.216  0.784  1.0
[/CIF]
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The compound described by ErZn12 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 20-coordinate geometry to four equivalent Zn(3), eight equivalent Zn(1), and eight equivalent Zn(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted q6 geometry to two equivalent Er(1), two equivalent Zn(1), four equivalent Zn(2), and four equivalent Zn(3) atoms. In the second Zn site, Zn(2) is bonded to two equivalent Er(1), two equivalent Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms to form a mixture of corner, edge, and face-sharing ZnEr2Zn10 cuboctahedra. In the third Zn site, Zn(3) is bonded in a 10-coordinate geometry to one Er(1), one Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErZn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.080
_cell_length_b   6.695
_cell_length_c   6.695
_cell_angle_alpha   81.725
_cell_angle_beta   67.706
_cell_angle_gamma   67.706
_symmetry_Int_Tables_number   1
_cell_volume   194.911
_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
  Zn  Zn1  1  0.716  0.784  0.784  1.0
  Zn  Zn2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  0.500  0.500  0.000  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
  Zn  Zn6  1  0.354  0.646  0.646  1.0
  Zn  Zn7  1  0.000  0.354  0.646  1.0
  Zn  Zn8  1  0.000  0.646  0.354  1.0
  Zn  Zn9  1  0.646  0.354  0.354  1.0
  Zn  Zn10  1  0.284  0.216  0.216  1.0
  Zn  Zn11  1  0.500  0.784  0.216  1.0
  Zn  Zn12  1  0.500  0.216  0.784  1.0
[/CIF]
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