The material structure described by Na4CaSc(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 distorted hexagonal planar 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 CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sc(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ScO6 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 Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. 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 Sc(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 2-coordinate geometry to one Na(1), one Sc(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4CaSc(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.284
_cell_length_b   9.284
_cell_length_c   9.284
_cell_angle_alpha   60.067
_cell_angle_beta   60.067
_cell_angle_gamma   60.067
_symmetry_Int_Tables_number   1
_cell_volume   566.740
_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  0.348  0.348  0.348  1.0
  Ca  Ca1  1  0.848  0.848  0.848  1.0
  Na  Na2  1  0.886  0.616  0.242  1.0
  Na  Na3  1  0.616  0.242  0.886  1.0
  Na  Na4  1  0.242  0.886  0.616  1.0
  Na  Na5  1  0.386  0.742  0.116  1.0
  Na  Na6  1  0.742  0.116  0.386  1.0
  Na  Na7  1  0.116  0.386  0.742  1.0
  Na  Na8  1  0.499  0.499  0.499  1.0
  Na  Na9  1  0.999  0.999  0.999  1.0
  O  O10  1  0.530  0.103  0.287  1.0
  O  O11  1  0.103  0.287  0.530  1.0
  O  O12  1  0.287  0.530  0.103  1.0
  O  O13  1  0.030  0.787  0.603  1.0
  O  O14  1  0.787  0.603  0.030  1.0
  O  O15  1  0.603  0.030  0.787  1.0
  O  O16  1  0.485  0.879  0.724  1.0
  O  O17  1  0.879  0.724  0.485  1.0
  O  O18  1  0.724  0.485  0.879  1.0
  O  O19  1  0.985  0.224  0.379  1.0
  O  O20  1  0.224  0.379  0.985  1.0
  O  O21  1  0.379  0.985  0.224  1.0
  O  O22  1  0.415  0.219  0.601  1.0
  O  O23  1  0.219  0.601  0.415  1.0
  O  O24  1  0.601  0.415  0.219  1.0
  O  O25  1  0.915  0.101  0.719  1.0
  O  O26  1  0.101  0.719  0.915  1.0
  O  O27  1  0.719  0.915  0.101  1.0
  O  O28  1  0.560  0.776  0.425  1.0
  O  O29  1  0.776  0.425  0.560  1.0
  O  O30  1  0.425  0.560  0.776  1.0
  O  O31  1  0.060  0.925  0.276  1.0
  O  O32  1  0.925  0.276  0.060  1.0
  O  O33  1  0.276  0.060  0.925  1.0
  P  P34  1  0.548  0.947  0.258  1.0
  P  P35  1  0.947  0.258  0.548  1.0
  P  P36  1  0.258  0.548  0.947  1.0
  P  P37  1  0.048  0.758  0.447  1.0
  P  P38  1  0.758  0.447  0.048  1.0
  P  P39  1  0.447  0.048  0.758  1.0
  Sc  Sc40  1  0.651  0.651  0.651  1.0
  Sc  Sc41  1  0.151  0.151  0.151  1.0
[/CIF]
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The material structure described by Na4CaSc(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 distorted hexagonal planar 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 CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sc(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ScO6 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 Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. 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 Sc(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 2-coordinate geometry to one Na(1), one Sc(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4CaSc(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.284
_cell_length_b   9.284
_cell_length_c   9.284
_cell_angle_alpha   60.067
_cell_angle_beta   60.067
_cell_angle_gamma   60.067
_symmetry_Int_Tables_number   1
_cell_volume   566.740
_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  0.348  0.348  0.348  1.0
  Ca  Ca1  1  0.848  0.848  0.848  1.0
  Na  Na2  1  0.886  0.616  0.242  1.0
  Na  Na3  1  0.616  0.242  0.886  1.0
  Na  Na4  1  0.242  0.886  0.616  1.0
  Na  Na5  1  0.386  0.742  0.116  1.0
  Na  Na6  1  0.742  0.116  0.386  1.0
  Na  Na7  1  0.116  0.386  0.742  1.0
  Na  Na8  1  0.499  0.499  0.499  1.0
  Na  Na9  1  0.999  0.999  0.999  1.0
  O  O10  1  0.530  0.103  0.287  1.0
  O  O11  1  0.103  0.287  0.530  1.0
  O  O12  1  0.287  0.530  0.103  1.0
  O  O13  1  0.030  0.787  0.603  1.0
  O  O14  1  0.787  0.603  0.030  1.0
  O  O15  1  0.603  0.030  0.787  1.0
  O  O16  1  0.485  0.879  0.724  1.0
  O  O17  1  0.879  0.724  0.485  1.0
  O  O18  1  0.724  0.485  0.879  1.0
  O  O19  1  0.985  0.224  0.379  1.0
  O  O20  1  0.224  0.379  0.985  1.0
  O  O21  1  0.379  0.985  0.224  1.0
  O  O22  1  0.415  0.219  0.601  1.0
  O  O23  1  0.219  0.601  0.415  1.0
  O  O24  1  0.601  0.415  0.219  1.0
  O  O25  1  0.915  0.101  0.719  1.0
  O  O26  1  0.101  0.719  0.915  1.0
  O  O27  1  0.719  0.915  0.101  1.0
  O  O28  1  0.560  0.776  0.425  1.0
  O  O29  1  0.776  0.425  0.560  1.0
  O  O30  1  0.425  0.560  0.776  1.0
  O  O31  1  0.060  0.925  0.276  1.0
  O  O32  1  0.925  0.276  0.060  1.0
  O  O33  1  0.276  0.060  0.925  1.0
  P  P34  1  0.548  0.947  0.258  1.0
  P  P35  1  0.947  0.258  0.548  1.0
  P  P36  1  0.258  0.548  0.947  1.0
  P  P37  1  0.048  0.758  0.447  1.0
  P  P38  1  0.758  0.447  0.048  1.0
  P  P39  1  0.447  0.048  0.758  1.0
  Sc  Sc40  1  0.651  0.651  0.651  1.0
  Sc  Sc41  1  0.151  0.151  0.151  1.0
[/CIF]
.