The crystal structure described by Ca4Al6O13 crystallizes in the cubic I-43m space group. Ca(1) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. Al(1) is bonded to four equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a tetrahedral geometry to four equivalent Ca(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Ca4Al6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.471
_cell_length_b   7.471
_cell_length_c   7.471
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   321.039
_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
  Ca  Ca0  1  0.000  0.682  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.682  1.0
  Ca  Ca2  1  0.318  0.318  0.318  1.0
  Ca  Ca3  1  0.682  0.000  0.000  1.0
  Al  Al4  1  0.500  0.250  0.750  1.0
  Al  Al5  1  0.750  0.500  0.250  1.0
  Al  Al6  1  0.500  0.750  0.250  1.0
  Al  Al7  1  0.250  0.750  0.500  1.0
  Al  Al8  1  0.750  0.250  0.500  1.0
  Al  Al9  1  0.250  0.500  0.750  1.0
  O  O10  1  0.544  0.000  0.258  1.0
  O  O11  1  0.456  0.456  0.714  1.0
  O  O12  1  0.258  0.544  0.000  1.0
  O  O13  1  0.714  0.456  0.456  1.0
  O  O14  1  0.000  0.258  0.544  1.0
  O  O15  1  0.742  0.286  0.742  1.0
  O  O16  1  0.000  0.544  0.258  1.0
  O  O17  1  0.286  0.742  0.742  1.0
  O  O18  1  0.742  0.742  0.286  1.0
  O  O19  1  0.258  0.000  0.544  1.0
  O  O20  1  0.544  0.258  0.000  1.0
  O  O21  1  0.456  0.714  0.456  1.0
  O  O22  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ca4Al6O13 crystallizes in the cubic I-43m space group. Ca(1) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. Al(1) is bonded to four equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a tetrahedral geometry to four equivalent Ca(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Ca4Al6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.471
_cell_length_b   7.471
_cell_length_c   7.471
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   321.039
_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
  Ca  Ca0  1  0.000  0.682  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.682  1.0
  Ca  Ca2  1  0.318  0.318  0.318  1.0
  Ca  Ca3  1  0.682  0.000  0.000  1.0
  Al  Al4  1  0.500  0.250  0.750  1.0
  Al  Al5  1  0.750  0.500  0.250  1.0
  Al  Al6  1  0.500  0.750  0.250  1.0
  Al  Al7  1  0.250  0.750  0.500  1.0
  Al  Al8  1  0.750  0.250  0.500  1.0
  Al  Al9  1  0.250  0.500  0.750  1.0
  O  O10  1  0.544  0.000  0.258  1.0
  O  O11  1  0.456  0.456  0.714  1.0
  O  O12  1  0.258  0.544  0.000  1.0
  O  O13  1  0.714  0.456  0.456  1.0
  O  O14  1  0.000  0.258  0.544  1.0
  O  O15  1  0.742  0.286  0.742  1.0
  O  O16  1  0.000  0.544  0.258  1.0
  O  O17  1  0.286  0.742  0.742  1.0
  O  O18  1  0.742  0.742  0.286  1.0
  O  O19  1  0.258  0.000  0.544  1.0
  O  O20  1  0.544  0.258  0.000  1.0
  O  O21  1  0.456  0.714  0.456  1.0
  O  O22  1  0.000  0.000  0.000  1.0
[/CIF]
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