The compound described by NaCaAlPHO5F2 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent F(1) atoms. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form CaO4F2 octahedra that share corners with two equivalent Al(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ca(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 56°. Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Ca(1)O4F2 octahedra, corners with two equivalent Al(1)O4F2 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-56°. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with four equivalent Ca(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Al(1), and one H(1) atom. F(1) is bonded to two equivalent Na(1), one Ca(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing FNa2CaAl tetrahedra. is represented by the CIF card [CIF]
data_NaCaAlPHO5F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.300
_cell_length_b   5.594
_cell_length_c   6.957
_cell_angle_alpha   71.420
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.274
_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  0.250  0.971  0.542  1.0
  Na  Na1  1  0.750  0.029  0.458  1.0
  Ca  Ca2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  Al  Al4  1  0.500  0.500  0.500  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.250  0.464  0.134  1.0
  P  P7  1  0.750  0.536  0.866  1.0
  H  H8  1  0.250  0.479  0.730  1.0
  H  H9  1  0.750  0.521  0.270  1.0
  O  O10  1  0.423  0.417  0.271  1.0
  O  O11  1  0.577  0.583  0.729  1.0
  O  O12  1  0.923  0.583  0.729  1.0
  O  O13  1  0.077  0.417  0.271  1.0
  O  O14  1  0.250  0.739  0.987  1.0
  O  O15  1  0.750  0.261  0.013  1.0
  O  O16  1  0.250  0.271  0.015  1.0
  O  O17  1  0.750  0.729  0.985  1.0
  O  O18  1  0.250  0.528  0.580  1.0
  O  O19  1  0.750  0.472  0.420  1.0
  F  F20  1  0.499  0.844  0.349  1.0
  F  F21  1  0.501  0.156  0.651  1.0
  F  F22  1  0.999  0.156  0.651  1.0
  F  F23  1  0.001  0.844  0.349  1.0
[/CIF]
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The compound described by NaCaAlPHO5F2 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent F(1) atoms. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form CaO4F2 octahedra that share corners with two equivalent Al(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ca(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 56°. Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Ca(1)O4F2 octahedra, corners with two equivalent Al(1)O4F2 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-56°. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with four equivalent Ca(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Al(1), and one H(1) atom. F(1) is bonded to two equivalent Na(1), one Ca(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing FNa2CaAl tetrahedra. is represented by the CIF card [CIF]
data_NaCaAlPHO5F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.300
_cell_length_b   5.594
_cell_length_c   6.957
_cell_angle_alpha   71.420
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.274
_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  0.250  0.971  0.542  1.0
  Na  Na1  1  0.750  0.029  0.458  1.0
  Ca  Ca2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  Al  Al4  1  0.500  0.500  0.500  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.250  0.464  0.134  1.0
  P  P7  1  0.750  0.536  0.866  1.0
  H  H8  1  0.250  0.479  0.730  1.0
  H  H9  1  0.750  0.521  0.270  1.0
  O  O10  1  0.423  0.417  0.271  1.0
  O  O11  1  0.577  0.583  0.729  1.0
  O  O12  1  0.923  0.583  0.729  1.0
  O  O13  1  0.077  0.417  0.271  1.0
  O  O14  1  0.250  0.739  0.987  1.0
  O  O15  1  0.750  0.261  0.013  1.0
  O  O16  1  0.250  0.271  0.015  1.0
  O  O17  1  0.750  0.729  0.985  1.0
  O  O18  1  0.250  0.528  0.580  1.0
  O  O19  1  0.750  0.472  0.420  1.0
  F  F20  1  0.499  0.844  0.349  1.0
  F  F21  1  0.501  0.156  0.651  1.0
  F  F22  1  0.999  0.156  0.651  1.0
  F  F23  1  0.001  0.844  0.349  1.0
[/CIF]
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