The material structure described by Na2Ca(PO3)4 crystallizes in the tetragonal P4/nbm space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with eight equivalent P(1)O4 tetrahedra. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(2) atoms. 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 Na(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-73°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent P(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Ca(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.777
_cell_length_b   9.777
_cell_length_c   5.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   478.880
_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  0.750  0.750  0.500  1.0
  Na  Na1  1  0.750  0.250  0.500  1.0
  Na  Na2  1  0.250  0.750  0.500  1.0
  Na  Na3  1  0.250  0.250  0.500  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.000  0.283  0.000  1.0
  P  P7  1  0.283  0.000  0.000  1.0
  P  P8  1  0.717  0.000  0.000  1.0
  P  P9  1  0.000  0.717  0.000  1.0
  P  P10  1  0.500  0.217  0.000  1.0
  P  P11  1  0.217  0.500  0.000  1.0
  P  P12  1  0.783  0.500  0.000  1.0
  P  P13  1  0.500  0.783  0.000  1.0
  O  O14  1  0.113  0.387  0.128  1.0
  O  O15  1  0.387  0.887  0.128  1.0
  O  O16  1  0.613  0.113  0.128  1.0
  O  O17  1  0.887  0.613  0.128  1.0
  O  O18  1  0.887  0.387  0.872  1.0
  O  O19  1  0.113  0.613  0.872  1.0
  O  O20  1  0.387  0.113  0.872  1.0
  O  O21  1  0.613  0.887  0.872  1.0
  O  O22  1  0.793  0.940  0.233  1.0
  O  O23  1  0.940  0.207  0.233  1.0
  O  O24  1  0.060  0.793  0.233  1.0
  O  O25  1  0.207  0.060  0.233  1.0
  O  O26  1  0.207  0.940  0.767  1.0
  O  O27  1  0.793  0.060  0.767  1.0
  O  O28  1  0.940  0.793  0.767  1.0
  O  O29  1  0.060  0.207  0.767  1.0
  O  O30  1  0.707  0.560  0.767  1.0
  O  O31  1  0.560  0.293  0.767  1.0
  O  O32  1  0.440  0.707  0.767  1.0
  O  O33  1  0.293  0.440  0.767  1.0
  O  O34  1  0.293  0.560  0.233  1.0
  O  O35  1  0.707  0.440  0.233  1.0
  O  O36  1  0.560  0.707  0.233  1.0
  O  O37  1  0.440  0.293  0.233  1.0
[/CIF]
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The material structure described by Na2Ca(PO3)4 crystallizes in the tetragonal P4/nbm space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with eight equivalent P(1)O4 tetrahedra. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(2) atoms. 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 Na(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-73°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent P(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Ca(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.777
_cell_length_b   9.777
_cell_length_c   5.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   478.880
_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  0.750  0.750  0.500  1.0
  Na  Na1  1  0.750  0.250  0.500  1.0
  Na  Na2  1  0.250  0.750  0.500  1.0
  Na  Na3  1  0.250  0.250  0.500  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.000  0.283  0.000  1.0
  P  P7  1  0.283  0.000  0.000  1.0
  P  P8  1  0.717  0.000  0.000  1.0
  P  P9  1  0.000  0.717  0.000  1.0
  P  P10  1  0.500  0.217  0.000  1.0
  P  P11  1  0.217  0.500  0.000  1.0
  P  P12  1  0.783  0.500  0.000  1.0
  P  P13  1  0.500  0.783  0.000  1.0
  O  O14  1  0.113  0.387  0.128  1.0
  O  O15  1  0.387  0.887  0.128  1.0
  O  O16  1  0.613  0.113  0.128  1.0
  O  O17  1  0.887  0.613  0.128  1.0
  O  O18  1  0.887  0.387  0.872  1.0
  O  O19  1  0.113  0.613  0.872  1.0
  O  O20  1  0.387  0.113  0.872  1.0
  O  O21  1  0.613  0.887  0.872  1.0
  O  O22  1  0.793  0.940  0.233  1.0
  O  O23  1  0.940  0.207  0.233  1.0
  O  O24  1  0.060  0.793  0.233  1.0
  O  O25  1  0.207  0.060  0.233  1.0
  O  O26  1  0.207  0.940  0.767  1.0
  O  O27  1  0.793  0.060  0.767  1.0
  O  O28  1  0.940  0.793  0.767  1.0
  O  O29  1  0.060  0.207  0.767  1.0
  O  O30  1  0.707  0.560  0.767  1.0
  O  O31  1  0.560  0.293  0.767  1.0
  O  O32  1  0.440  0.707  0.767  1.0
  O  O33  1  0.293  0.440  0.767  1.0
  O  O34  1  0.293  0.560  0.233  1.0
  O  O35  1  0.707  0.440  0.233  1.0
  O  O36  1  0.560  0.707  0.233  1.0
  O  O37  1  0.440  0.293  0.233  1.0
[/CIF]
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