The structure described by Na2Ca3Al2F14 crystallizes in the cubic I2_13 space group. Na(1) is bonded in a 7-coordinate geometry to one F(1) and six equivalent F(2) atoms. Ca(1) is bonded to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted CaF8 hexagonal bipyramids that share corners with two equivalent Al(1)F6 octahedra, edges with four equivalent Ca(1)F8 hexagonal bipyramids, and edges with two equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 37°. Al(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form AlF6 octahedra that share corners with three equivalent Ca(1)F8 hexagonal bipyramids and edges with three equivalent Ca(1)F8 hexagonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1) and three equivalent Ca(1) atoms to form corner-sharing FNaCa3 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_Na2Ca3Al2F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.983
_cell_length_b   8.983
_cell_length_c   8.983
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   557.992
_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
  Na  Na0  1  0.000  0.170  0.500  1.0
  Na  Na1  1  0.170  0.500  0.000  1.0
  Na  Na2  1  0.500  0.000  0.170  1.0
  Na  Na3  1  0.330  0.330  0.330  1.0
  Ca  Ca4  1  0.033  0.783  0.250  1.0
  Ca  Ca5  1  0.783  0.250  0.033  1.0
  Ca  Ca6  1  0.250  0.033  0.783  1.0
  Ca  Ca7  1  0.750  0.467  0.717  1.0
  Ca  Ca8  1  0.717  0.750  0.467  1.0
  Ca  Ca9  1  0.467  0.717  0.750  1.0
  Al  Al10  1  0.000  0.496  0.500  1.0
  Al  Al11  1  0.500  0.000  0.496  1.0
  Al  Al12  1  0.496  0.500  0.000  1.0
  Al  Al13  1  0.004  0.004  0.004  1.0
  F  F14  1  0.578  0.578  0.578  1.0
  F  F15  1  0.982  0.427  0.668  1.0
  F  F16  1  0.073  0.055  0.242  1.0
  F  F17  1  0.324  0.001  0.551  1.0
  F  F18  1  0.832  0.258  0.314  1.0
  F  F19  1  0.822  0.550  0.499  1.0
  F  F20  1  0.242  0.073  0.055  1.0
  F  F21  1  0.314  0.832  0.258  1.0
  F  F22  1  0.949  0.950  0.772  1.0
  F  F23  1  0.551  0.324  0.001  1.0
  F  F24  1  0.500  0.000  0.922  1.0
  F  F25  1  0.000  0.922  0.500  1.0
  F  F26  1  0.728  0.678  0.176  1.0
  F  F27  1  0.427  0.668  0.982  1.0
  F  F28  1  0.668  0.982  0.427  1.0
  F  F29  1  0.001  0.551  0.324  1.0
  F  F30  1  0.678  0.176  0.728  1.0
  F  F31  1  0.772  0.949  0.950  1.0
  F  F32  1  0.186  0.445  0.518  1.0
  F  F33  1  0.258  0.314  0.832  1.0
  F  F34  1  0.176  0.728  0.678  1.0
  F  F35  1  0.922  0.500  0.000  1.0
  F  F36  1  0.445  0.518  0.186  1.0
  F  F37  1  0.518  0.186  0.445  1.0
  F  F38  1  0.550  0.499  0.822  1.0
  F  F39  1  0.499  0.822  0.550  1.0
  F  F40  1  0.055  0.242  0.073  1.0
  F  F41  1  0.950  0.772  0.949  1.0
[/CIF]
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The structure described by Na2Ca3Al2F14 crystallizes in the cubic I2_13 space group. Na(1) is bonded in a 7-coordinate geometry to one F(1) and six equivalent F(2) atoms. Ca(1) is bonded to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted CaF8 hexagonal bipyramids that share corners with two equivalent Al(1)F6 octahedra, edges with four equivalent Ca(1)F8 hexagonal bipyramids, and edges with two equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 37°. Al(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form AlF6 octahedra that share corners with three equivalent Ca(1)F8 hexagonal bipyramids and edges with three equivalent Ca(1)F8 hexagonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1) and three equivalent Ca(1) atoms to form corner-sharing FNaCa3 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_Na2Ca3Al2F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.983
_cell_length_b   8.983
_cell_length_c   8.983
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   557.992
_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
  Na  Na0  1  0.000  0.170  0.500  1.0
  Na  Na1  1  0.170  0.500  0.000  1.0
  Na  Na2  1  0.500  0.000  0.170  1.0
  Na  Na3  1  0.330  0.330  0.330  1.0
  Ca  Ca4  1  0.033  0.783  0.250  1.0
  Ca  Ca5  1  0.783  0.250  0.033  1.0
  Ca  Ca6  1  0.250  0.033  0.783  1.0
  Ca  Ca7  1  0.750  0.467  0.717  1.0
  Ca  Ca8  1  0.717  0.750  0.467  1.0
  Ca  Ca9  1  0.467  0.717  0.750  1.0
  Al  Al10  1  0.000  0.496  0.500  1.0
  Al  Al11  1  0.500  0.000  0.496  1.0
  Al  Al12  1  0.496  0.500  0.000  1.0
  Al  Al13  1  0.004  0.004  0.004  1.0
  F  F14  1  0.578  0.578  0.578  1.0
  F  F15  1  0.982  0.427  0.668  1.0
  F  F16  1  0.073  0.055  0.242  1.0
  F  F17  1  0.324  0.001  0.551  1.0
  F  F18  1  0.832  0.258  0.314  1.0
  F  F19  1  0.822  0.550  0.499  1.0
  F  F20  1  0.242  0.073  0.055  1.0
  F  F21  1  0.314  0.832  0.258  1.0
  F  F22  1  0.949  0.950  0.772  1.0
  F  F23  1  0.551  0.324  0.001  1.0
  F  F24  1  0.500  0.000  0.922  1.0
  F  F25  1  0.000  0.922  0.500  1.0
  F  F26  1  0.728  0.678  0.176  1.0
  F  F27  1  0.427  0.668  0.982  1.0
  F  F28  1  0.668  0.982  0.427  1.0
  F  F29  1  0.001  0.551  0.324  1.0
  F  F30  1  0.678  0.176  0.728  1.0
  F  F31  1  0.772  0.949  0.950  1.0
  F  F32  1  0.186  0.445  0.518  1.0
  F  F33  1  0.258  0.314  0.832  1.0
  F  F34  1  0.176  0.728  0.678  1.0
  F  F35  1  0.922  0.500  0.000  1.0
  F  F36  1  0.445  0.518  0.186  1.0
  F  F37  1  0.518  0.186  0.445  1.0
  F  F38  1  0.550  0.499  0.822  1.0
  F  F39  1  0.499  0.822  0.550  1.0
  F  F40  1  0.055  0.242  0.073  1.0
  F  F41  1  0.950  0.772  0.949  1.0
[/CIF]
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