The material described by NaAlPO4F crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(2), four equivalent O(1), and one F(1) atom. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Al(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Al(1), and one P(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAlPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.279
_cell_length_c   6.994
_cell_angle_alpha   74.494
_cell_angle_beta   74.494
_cell_angle_gamma   103.878
_symmetry_Int_Tables_number   1
_cell_volume   170.501
_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  0.332  0.668  0.250  1.0
  Na  Na1  1  0.668  0.332  0.750  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.683  0.317  0.250  1.0
  P  P5  1  0.317  0.683  0.750  1.0
  O  O6  1  0.117  0.698  0.621  1.0
  O  O7  1  0.302  0.883  0.879  1.0
  O  O8  1  0.622  0.762  0.600  1.0
  O  O9  1  0.238  0.378  0.900  1.0
  O  O10  1  0.378  0.238  0.400  1.0
  O  O11  1  0.762  0.622  0.100  1.0
  O  O12  1  0.883  0.302  0.379  1.0
  O  O13  1  0.698  0.117  0.121  1.0
  F  F14  1  0.930  0.070  0.750  1.0
  F  F15  1  0.070  0.930  0.250  1.0
[/CIF]
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The material described by NaAlPO4F crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(2), four equivalent O(1), and one F(1) atom. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Al(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Al(1), and one P(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAlPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.279
_cell_length_c   6.994
_cell_angle_alpha   74.494
_cell_angle_beta   74.494
_cell_angle_gamma   103.878
_symmetry_Int_Tables_number   1
_cell_volume   170.501
_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  0.332  0.668  0.250  1.0
  Na  Na1  1  0.668  0.332  0.750  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.683  0.317  0.250  1.0
  P  P5  1  0.317  0.683  0.750  1.0
  O  O6  1  0.117  0.698  0.621  1.0
  O  O7  1  0.302  0.883  0.879  1.0
  O  O8  1  0.622  0.762  0.600  1.0
  O  O9  1  0.238  0.378  0.900  1.0
  O  O10  1  0.378  0.238  0.400  1.0
  O  O11  1  0.762  0.622  0.100  1.0
  O  O12  1  0.883  0.302  0.379  1.0
  O  O13  1  0.698  0.117  0.121  1.0
  F  F14  1  0.930  0.070  0.750  1.0
  F  F15  1  0.070  0.930  0.250  1.0
[/CIF]
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