The crystal structure described by Ca11AlSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one Al(1), one Sb(1), one Sb(4), two equivalent Sb(2), and three equivalent Sb(3) atoms. In the second Ca site, Ca(2) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(5), and two equivalent Sb(4) atoms to form a mixture of distorted face and corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), and two equivalent Sb(2) atoms. In the fourth Ca site, Ca(4) is bonded to two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(4) atoms to form a mixture of distorted face and corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to one Sb(3), one Sb(5), two equivalent Sb(2), and two equivalent Sb(4) atoms. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), one Sb(4), one Sb(5), and two equivalent Sb(1) atoms. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Sb(1), and two equivalent Sb(3) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 8-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), two equivalent Ca(5), and two equivalent Ca(6) atoms. In the second Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), two equivalent Ca(6), and one Al(1) atom. In the third Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ca(2), one Ca(6), two equivalent Ca(1), two equivalent Ca(3), two equivalent Ca(5), and one Sb(2) atom. In the fourth Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Ca(6), three equivalent Ca(1), and one Al(1) atom. In the fifth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(4), one Ca(6), two equivalent Ca(2), and two equivalent Ca(5) atoms. is represented by the CIF card [CIF]
data_Ca11AlSb9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.047
_cell_length_b   12.047
_cell_length_c   12.047
_cell_angle_alpha   121.145
_cell_angle_beta   117.207
_cell_angle_gamma   91.465
_symmetry_Int_Tables_number   1
_cell_volume   1249.450
_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  0.499  0.513  0.664  1.0
  Ca  Ca1  1  0.848  0.834  0.336  1.0
  Ca  Ca2  1  0.349  0.013  0.014  1.0
  Ca  Ca3  1  0.999  0.334  0.986  1.0
  Ca  Ca4  1  0.290  0.087  0.350  1.0
  Ca  Ca5  1  0.738  0.941  0.650  1.0
  Ca  Ca6  1  0.238  0.587  0.797  1.0
  Ca  Ca7  1  0.790  0.441  0.203  1.0
  Ca  Ca8  1  0.358  0.618  0.374  1.0
  Ca  Ca9  1  0.245  0.985  0.626  1.0
  Ca  Ca10  1  0.745  0.119  0.260  1.0
  Ca  Ca11  1  0.858  0.485  0.740  1.0
  Ca  Ca12  1  0.995  0.995  1.000  1.0
  Ca  Ca13  1  0.495  0.495  0.000  1.0
  Ca  Ca14  1  0.098  0.363  0.370  1.0
  Ca  Ca15  1  0.993  0.729  0.630  1.0
  Ca  Ca16  1  0.493  0.863  0.265  1.0
  Ca  Ca17  1  0.598  0.228  0.735  1.0
  Ca  Ca18  1  0.607  0.426  0.367  1.0
  Ca  Ca19  1  0.059  0.240  0.633  1.0
  Ca  Ca20  1  0.559  0.926  0.819  1.0
  Ca  Ca21  1  0.107  0.740  0.181  1.0
  Al  Al22  1  0.276  0.276  0.000  1.0
  Al  Al23  1  0.776  0.776  1.000  1.0
  Sb  Sb24  1  0.725  0.718  0.724  1.0
  Sb  Sb25  1  0.994  0.001  0.276  1.0
  Sb  Sb26  1  0.494  0.218  0.993  1.0
  Sb  Sb27  1  0.225  0.501  0.007  1.0
  Sb  Sb28  1  0.567  0.211  0.426  1.0
  Sb  Sb29  1  0.785  0.141  0.574  1.0
  Sb  Sb30  1  0.285  0.711  0.644  1.0
  Sb  Sb31  1  0.067  0.641  0.356  1.0
  Sb  Sb32  1  0.286  0.302  0.245  1.0
  Sb  Sb33  1  0.057  0.041  0.755  1.0
  Sb  Sb34  1  0.557  0.802  0.017  1.0
  Sb  Sb35  1  0.786  0.541  0.983  1.0
  Sb  Sb36  1  0.671  0.668  0.354  1.0
  Sb  Sb37  1  0.314  0.317  0.646  1.0
  Sb  Sb38  1  0.814  0.168  0.997  1.0
  Sb  Sb39  1  0.171  0.817  0.002  1.0
  Sb  Sb40  1  0.922  0.422  0.500  1.0
  Sb  Sb41  1  0.423  0.922  0.500  1.0
[/CIF]
.
The crystal structure described by Ca11AlSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one Al(1), one Sb(1), one Sb(4), two equivalent Sb(2), and three equivalent Sb(3) atoms. In the second Ca site, Ca(2) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(5), and two equivalent Sb(4) atoms to form a mixture of distorted face and corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), and two equivalent Sb(2) atoms. In the fourth Ca site, Ca(4) is bonded to two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(4) atoms to form a mixture of distorted face and corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to one Sb(3), one Sb(5), two equivalent Sb(2), and two equivalent Sb(4) atoms. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), one Sb(4), one Sb(5), and two equivalent Sb(1) atoms. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Sb(1), and two equivalent Sb(3) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 8-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), two equivalent Ca(5), and two equivalent Ca(6) atoms. In the second Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), two equivalent Ca(6), and one Al(1) atom. In the third Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ca(2), one Ca(6), two equivalent Ca(1), two equivalent Ca(3), two equivalent Ca(5), and one Sb(2) atom. In the fourth Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Ca(6), three equivalent Ca(1), and one Al(1) atom. In the fifth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(4), one Ca(6), two equivalent Ca(2), and two equivalent Ca(5) atoms. is represented by the CIF card [CIF]
data_Ca11AlSb9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.047
_cell_length_b   12.047
_cell_length_c   12.047
_cell_angle_alpha   121.145
_cell_angle_beta   117.207
_cell_angle_gamma   91.465
_symmetry_Int_Tables_number   1
_cell_volume   1249.450
_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  0.499  0.513  0.664  1.0
  Ca  Ca1  1  0.848  0.834  0.336  1.0
  Ca  Ca2  1  0.349  0.013  0.014  1.0
  Ca  Ca3  1  0.999  0.334  0.986  1.0
  Ca  Ca4  1  0.290  0.087  0.350  1.0
  Ca  Ca5  1  0.738  0.941  0.650  1.0
  Ca  Ca6  1  0.238  0.587  0.797  1.0
  Ca  Ca7  1  0.790  0.441  0.203  1.0
  Ca  Ca8  1  0.358  0.618  0.374  1.0
  Ca  Ca9  1  0.245  0.985  0.626  1.0
  Ca  Ca10  1  0.745  0.119  0.260  1.0
  Ca  Ca11  1  0.858  0.485  0.740  1.0
  Ca  Ca12  1  0.995  0.995  1.000  1.0
  Ca  Ca13  1  0.495  0.495  0.000  1.0
  Ca  Ca14  1  0.098  0.363  0.370  1.0
  Ca  Ca15  1  0.993  0.729  0.630  1.0
  Ca  Ca16  1  0.493  0.863  0.265  1.0
  Ca  Ca17  1  0.598  0.228  0.735  1.0
  Ca  Ca18  1  0.607  0.426  0.367  1.0
  Ca  Ca19  1  0.059  0.240  0.633  1.0
  Ca  Ca20  1  0.559  0.926  0.819  1.0
  Ca  Ca21  1  0.107  0.740  0.181  1.0
  Al  Al22  1  0.276  0.276  0.000  1.0
  Al  Al23  1  0.776  0.776  1.000  1.0
  Sb  Sb24  1  0.725  0.718  0.724  1.0
  Sb  Sb25  1  0.994  0.001  0.276  1.0
  Sb  Sb26  1  0.494  0.218  0.993  1.0
  Sb  Sb27  1  0.225  0.501  0.007  1.0
  Sb  Sb28  1  0.567  0.211  0.426  1.0
  Sb  Sb29  1  0.785  0.141  0.574  1.0
  Sb  Sb30  1  0.285  0.711  0.644  1.0
  Sb  Sb31  1  0.067  0.641  0.356  1.0
  Sb  Sb32  1  0.286  0.302  0.245  1.0
  Sb  Sb33  1  0.057  0.041  0.755  1.0
  Sb  Sb34  1  0.557  0.802  0.017  1.0
  Sb  Sb35  1  0.786  0.541  0.983  1.0
  Sb  Sb36  1  0.671  0.668  0.354  1.0
  Sb  Sb37  1  0.314  0.317  0.646  1.0
  Sb  Sb38  1  0.814  0.168  0.997  1.0
  Sb  Sb39  1  0.171  0.817  0.002  1.0
  Sb  Sb40  1  0.922  0.422  0.500  1.0
  Sb  Sb41  1  0.423  0.922  0.500  1.0
[/CIF]
.