The structure described by Na4CaY(PO4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Y(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form YO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ca(1), and one P(1) atom. In the second O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Y(1), and one P(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4CaY(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.338
_cell_length_b   9.338
_cell_length_c   9.338
_cell_angle_alpha   61.090
_cell_angle_beta   61.090
_cell_angle_gamma   61.090
_symmetry_Int_Tables_number   1
_cell_volume   589.903
_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
  Ca  Ca0  1  0.346  0.346  0.346  1.0
  Ca  Ca1  1  0.846  0.846  0.846  1.0
  Na  Na2  1  0.886  0.617  0.235  1.0
  Na  Na3  1  0.617  0.235  0.886  1.0
  Na  Na4  1  0.235  0.886  0.617  1.0
  Na  Na5  1  0.386  0.735  0.117  1.0
  Na  Na6  1  0.735  0.117  0.386  1.0
  Na  Na7  1  0.117  0.386  0.735  1.0
  Na  Na8  1  0.496  0.496  0.496  1.0
  Na  Na9  1  0.996  0.996  0.996  1.0
  O  O10  1  0.534  0.092  0.298  1.0
  O  O11  1  0.092  0.298  0.534  1.0
  O  O12  1  0.298  0.534  0.092  1.0
  O  O13  1  0.034  0.798  0.592  1.0
  O  O14  1  0.798  0.592  0.034  1.0
  O  O15  1  0.592  0.034  0.798  1.0
  O  O16  1  0.477  0.900  0.712  1.0
  O  O17  1  0.900  0.712  0.477  1.0
  O  O18  1  0.712  0.477  0.900  1.0
  O  O19  1  0.977  0.212  0.400  1.0
  O  O20  1  0.212  0.400  0.977  1.0
  O  O21  1  0.400  0.977  0.212  1.0
  O  O22  1  0.414  0.231  0.601  1.0
  O  O23  1  0.231  0.601  0.414  1.0
  O  O24  1  0.601  0.414  0.231  1.0
  O  O25  1  0.914  0.101  0.731  1.0
  O  O26  1  0.101  0.731  0.914  1.0
  O  O27  1  0.731  0.914  0.101  1.0
  O  O28  1  0.573  0.768  0.413  1.0
  O  O29  1  0.768  0.413  0.573  1.0
  O  O30  1  0.413  0.573  0.768  1.0
  O  O31  1  0.073  0.913  0.268  1.0
  O  O32  1  0.913  0.268  0.073  1.0
  O  O33  1  0.268  0.073  0.913  1.0
  P  P34  1  0.560  0.940  0.255  1.0
  P  P35  1  0.940  0.255  0.560  1.0
  P  P36  1  0.255  0.560  0.940  1.0
  P  P37  1  0.060  0.755  0.440  1.0
  P  P38  1  0.755  0.440  0.060  1.0
  P  P39  1  0.440  0.060  0.755  1.0
  Y  Y40  1  0.653  0.653  0.653  1.0
  Y  Y41  1  0.153  0.153  0.153  1.0
[/CIF]
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The structure described by Na4CaY(PO4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Y(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form YO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ca(1), and one P(1) atom. In the second O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Y(1), and one P(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4CaY(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.338
_cell_length_b   9.338
_cell_length_c   9.338
_cell_angle_alpha   61.090
_cell_angle_beta   61.090
_cell_angle_gamma   61.090
_symmetry_Int_Tables_number   1
_cell_volume   589.903
_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
  Ca  Ca0  1  0.346  0.346  0.346  1.0
  Ca  Ca1  1  0.846  0.846  0.846  1.0
  Na  Na2  1  0.886  0.617  0.235  1.0
  Na  Na3  1  0.617  0.235  0.886  1.0
  Na  Na4  1  0.235  0.886  0.617  1.0
  Na  Na5  1  0.386  0.735  0.117  1.0
  Na  Na6  1  0.735  0.117  0.386  1.0
  Na  Na7  1  0.117  0.386  0.735  1.0
  Na  Na8  1  0.496  0.496  0.496  1.0
  Na  Na9  1  0.996  0.996  0.996  1.0
  O  O10  1  0.534  0.092  0.298  1.0
  O  O11  1  0.092  0.298  0.534  1.0
  O  O12  1  0.298  0.534  0.092  1.0
  O  O13  1  0.034  0.798  0.592  1.0
  O  O14  1  0.798  0.592  0.034  1.0
  O  O15  1  0.592  0.034  0.798  1.0
  O  O16  1  0.477  0.900  0.712  1.0
  O  O17  1  0.900  0.712  0.477  1.0
  O  O18  1  0.712  0.477  0.900  1.0
  O  O19  1  0.977  0.212  0.400  1.0
  O  O20  1  0.212  0.400  0.977  1.0
  O  O21  1  0.400  0.977  0.212  1.0
  O  O22  1  0.414  0.231  0.601  1.0
  O  O23  1  0.231  0.601  0.414  1.0
  O  O24  1  0.601  0.414  0.231  1.0
  O  O25  1  0.914  0.101  0.731  1.0
  O  O26  1  0.101  0.731  0.914  1.0
  O  O27  1  0.731  0.914  0.101  1.0
  O  O28  1  0.573  0.768  0.413  1.0
  O  O29  1  0.768  0.413  0.573  1.0
  O  O30  1  0.413  0.573  0.768  1.0
  O  O31  1  0.073  0.913  0.268  1.0
  O  O32  1  0.913  0.268  0.073  1.0
  O  O33  1  0.268  0.073  0.913  1.0
  P  P34  1  0.560  0.940  0.255  1.0
  P  P35  1  0.940  0.255  0.560  1.0
  P  P36  1  0.255  0.560  0.940  1.0
  P  P37  1  0.060  0.755  0.440  1.0
  P  P38  1  0.755  0.440  0.060  1.0
  P  P39  1  0.440  0.060  0.755  1.0
  Y  Y40  1  0.653  0.653  0.653  1.0
  Y  Y41  1  0.153  0.153  0.153  1.0
[/CIF]
.