The material described by Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-70-2 atom inside a Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second Al site, Al(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Ca3Al2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.668
_cell_length_b   7.668
_cell_length_c   7.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   450.831
_cell_formula_units_Z   3
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  0.792  0.792  0.208  1.0
  Ca  Ca1  1  0.208  0.208  0.792  1.0
  Ca  Ca2  1  0.792  0.792  0.792  1.0
  Ca  Ca3  1  0.792  0.208  0.208  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Ca  Ca5  1  0.792  0.208  0.792  1.0
  Ca  Ca6  1  0.208  0.792  0.792  1.0
  Ca  Ca7  1  0.208  0.792  0.208  1.0
  Ca  Ca8  1  0.208  0.208  0.208  1.0
  Al  Al9  1  0.500  0.000  0.000  1.0
  Al  Al10  1  0.000  0.500  0.000  1.0
  Al  Al11  1  0.500  0.500  0.000  1.0
  Al  Al12  1  0.000  0.000  0.500  1.0
  Al  Al13  1  0.000  0.500  0.500  1.0
  Al  Al14  1  0.500  0.000  0.500  1.0
  O  O15  1  0.000  0.000  0.733  1.0
  O  O16  1  0.000  0.267  0.000  1.0
  O  O17  1  0.000  0.500  0.737  1.0
  O  O18  1  0.500  0.737  0.000  1.0
  O  O19  1  0.263  0.000  0.500  1.0
  O  O20  1  0.737  0.000  0.500  1.0
  O  O21  1  0.733  0.000  0.000  1.0
  O  O22  1  0.000  0.000  0.267  1.0
  O  O23  1  0.000  0.500  0.263  1.0
  O  O24  1  0.500  0.263  0.000  1.0
  O  O25  1  0.000  0.737  0.500  1.0
  O  O26  1  0.500  0.000  0.737  1.0
  O  O27  1  0.263  0.500  0.000  1.0
  O  O28  1  0.267  0.000  0.000  1.0
  O  O29  1  0.000  0.733  0.000  1.0
  O  O30  1  0.000  0.263  0.500  1.0
  O  O31  1  0.737  0.500  0.000  1.0
  O  O32  1  0.500  0.000  0.263  1.0
[/CIF]
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The material described by Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-70-2 atom inside a Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second Al site, Al(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Ca3Al2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.668
_cell_length_b   7.668
_cell_length_c   7.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   450.831
_cell_formula_units_Z   3
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  0.792  0.792  0.208  1.0
  Ca  Ca1  1  0.208  0.208  0.792  1.0
  Ca  Ca2  1  0.792  0.792  0.792  1.0
  Ca  Ca3  1  0.792  0.208  0.208  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Ca  Ca5  1  0.792  0.208  0.792  1.0
  Ca  Ca6  1  0.208  0.792  0.792  1.0
  Ca  Ca7  1  0.208  0.792  0.208  1.0
  Ca  Ca8  1  0.208  0.208  0.208  1.0
  Al  Al9  1  0.500  0.000  0.000  1.0
  Al  Al10  1  0.000  0.500  0.000  1.0
  Al  Al11  1  0.500  0.500  0.000  1.0
  Al  Al12  1  0.000  0.000  0.500  1.0
  Al  Al13  1  0.000  0.500  0.500  1.0
  Al  Al14  1  0.500  0.000  0.500  1.0
  O  O15  1  0.000  0.000  0.733  1.0
  O  O16  1  0.000  0.267  0.000  1.0
  O  O17  1  0.000  0.500  0.737  1.0
  O  O18  1  0.500  0.737  0.000  1.0
  O  O19  1  0.263  0.000  0.500  1.0
  O  O20  1  0.737  0.000  0.500  1.0
  O  O21  1  0.733  0.000  0.000  1.0
  O  O22  1  0.000  0.000  0.267  1.0
  O  O23  1  0.000  0.500  0.263  1.0
  O  O24  1  0.500  0.263  0.000  1.0
  O  O25  1  0.000  0.737  0.500  1.0
  O  O26  1  0.500  0.000  0.737  1.0
  O  O27  1  0.263  0.500  0.000  1.0
  O  O28  1  0.267  0.000  0.000  1.0
  O  O29  1  0.000  0.733  0.000  1.0
  O  O30  1  0.000  0.263  0.500  1.0
  O  O31  1  0.737  0.500  0.000  1.0
  O  O32  1  0.500  0.000  0.263  1.0
[/CIF]
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