The compound described by CaZn11 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 18-coordinate geometry to two equivalent Zn(8), four equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(3), and four equivalent Zn(4) atoms. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Ca(1), one Zn(4), one Zn(5), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the second Zn site, Zn(2) is bonded to two equivalent Ca(1), one Zn(2), one Zn(5), one Zn(6), one Zn(8), two equivalent Zn(1), two equivalent Zn(3), and two equivalent Zn(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the third Zn site, Zn(3) is bonded to two equivalent Ca(1), one Zn(3), one Zn(5), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to two equivalent Ca(1), one Zn(1), one Zn(5), one Zn(6), one Zn(8), two equivalent Zn(2), two equivalent Zn(3), and two equivalent Zn(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the fifth Zn site, Zn(5) is bonded in a 10-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and two equivalent Zn(8) atoms. In the sixth Zn site, Zn(6) is bonded in a 10-coordinate geometry to two equivalent Zn(8), four equivalent Zn(2), and four equivalent Zn(4) atoms. In the seventh Zn site, Zn(7) is bonded in a 10-coordinate geometry to two equivalent Zn(8), four equivalent Zn(1), and four equivalent Zn(3) atoms. In the eighth Zn site, Zn(8) is bonded in a 14-coordinate geometry to two equivalent Ca(1), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and two equivalent Zn(5) atoms. is represented by the CIF card [CIF]
data_CaZn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   8.157
_cell_length_c   8.157
_cell_angle_alpha   80.377
_cell_angle_beta   65.713
_cell_angle_gamma   65.713
_symmetry_Int_Tables_number   1
_cell_volume   372.465
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.375  0.250  0.750  1.0
  Ca  Ca1  1  0.625  0.750  0.250  1.0
  Zn  Zn2  1  0.277  0.922  0.666  1.0
  Zn  Zn3  1  0.443  0.834  0.922  1.0
  Zn  Zn4  1  0.199  0.666  0.578  1.0
  Zn  Zn5  1  0.865  0.578  0.834  1.0
  Zn  Zn6  1  0.801  0.922  0.834  1.0
  Zn  Zn7  1  0.557  0.578  0.666  1.0
  Zn  Zn8  1  0.723  0.834  0.578  1.0
  Zn  Zn9  1  0.135  0.666  0.922  1.0
  Zn  Zn10  1  0.723  0.078  0.334  1.0
  Zn  Zn11  1  0.557  0.166  0.078  1.0
  Zn  Zn12  1  0.801  0.334  0.422  1.0
  Zn  Zn13  1  0.135  0.422  0.166  1.0
  Zn  Zn14  1  0.199  0.078  0.166  1.0
  Zn  Zn15  1  0.443  0.422  0.334  1.0
  Zn  Zn16  1  0.277  0.166  0.422  1.0
  Zn  Zn17  1  0.865  0.334  0.078  1.0
  Zn  Zn18  1  0.000  0.000  0.000  1.0
  Zn  Zn19  1  0.500  0.500  0.000  1.0
  Zn  Zn20  1  0.000  0.000  0.500  1.0
  Zn  Zn21  1  0.000  0.500  0.500  1.0
  Zn  Zn22  1  0.125  0.749  0.249  1.0
  Zn  Zn23  1  0.875  0.251  0.751  1.0
[/CIF]
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The compound described by CaZn11 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 18-coordinate geometry to two equivalent Zn(8), four equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(3), and four equivalent Zn(4) atoms. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Ca(1), one Zn(4), one Zn(5), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the second Zn site, Zn(2) is bonded to two equivalent Ca(1), one Zn(2), one Zn(5), one Zn(6), one Zn(8), two equivalent Zn(1), two equivalent Zn(3), and two equivalent Zn(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the third Zn site, Zn(3) is bonded to two equivalent Ca(1), one Zn(3), one Zn(5), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to two equivalent Ca(1), one Zn(1), one Zn(5), one Zn(6), one Zn(8), two equivalent Zn(2), two equivalent Zn(3), and two equivalent Zn(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZnCa2Zn10 cuboctahedra. In the fifth Zn site, Zn(5) is bonded in a 10-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and two equivalent Zn(8) atoms. In the sixth Zn site, Zn(6) is bonded in a 10-coordinate geometry to two equivalent Zn(8), four equivalent Zn(2), and four equivalent Zn(4) atoms. In the seventh Zn site, Zn(7) is bonded in a 10-coordinate geometry to two equivalent Zn(8), four equivalent Zn(1), and four equivalent Zn(3) atoms. In the eighth Zn site, Zn(8) is bonded in a 14-coordinate geometry to two equivalent Ca(1), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and two equivalent Zn(5) atoms. is represented by the CIF card [CIF]
data_CaZn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   8.157
_cell_length_c   8.157
_cell_angle_alpha   80.377
_cell_angle_beta   65.713
_cell_angle_gamma   65.713
_symmetry_Int_Tables_number   1
_cell_volume   372.465
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.375  0.250  0.750  1.0
  Ca  Ca1  1  0.625  0.750  0.250  1.0
  Zn  Zn2  1  0.277  0.922  0.666  1.0
  Zn  Zn3  1  0.443  0.834  0.922  1.0
  Zn  Zn4  1  0.199  0.666  0.578  1.0
  Zn  Zn5  1  0.865  0.578  0.834  1.0
  Zn  Zn6  1  0.801  0.922  0.834  1.0
  Zn  Zn7  1  0.557  0.578  0.666  1.0
  Zn  Zn8  1  0.723  0.834  0.578  1.0
  Zn  Zn9  1  0.135  0.666  0.922  1.0
  Zn  Zn10  1  0.723  0.078  0.334  1.0
  Zn  Zn11  1  0.557  0.166  0.078  1.0
  Zn  Zn12  1  0.801  0.334  0.422  1.0
  Zn  Zn13  1  0.135  0.422  0.166  1.0
  Zn  Zn14  1  0.199  0.078  0.166  1.0
  Zn  Zn15  1  0.443  0.422  0.334  1.0
  Zn  Zn16  1  0.277  0.166  0.422  1.0
  Zn  Zn17  1  0.865  0.334  0.078  1.0
  Zn  Zn18  1  0.000  0.000  0.000  1.0
  Zn  Zn19  1  0.500  0.500  0.000  1.0
  Zn  Zn20  1  0.000  0.000  0.500  1.0
  Zn  Zn21  1  0.000  0.500  0.500  1.0
  Zn  Zn22  1  0.125  0.749  0.249  1.0
  Zn  Zn23  1  0.875  0.251  0.751  1.0
[/CIF]
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