The material structure described by Na3Ba(PO4)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to one O(1) atom. In the second Na site, Na(2) is bonded to six equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Ba(1)O12 cuboctahedra. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(2)O6 octahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Na(2)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Na(1), three equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(2), one Ba(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaNa3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   7.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   195.441
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.333  0.667  0.669  1.0
  Na  Na2  1  0.667  0.333  0.331  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.333  0.667  0.221  1.0
  P  P5  1  0.667  0.333  0.779  1.0
  O  O6  1  0.333  0.667  0.004  1.0
  O  O7  1  0.667  0.333  0.996  1.0
  O  O8  1  0.184  0.816  0.298  1.0
  O  O9  1  0.816  0.184  0.702  1.0
  O  O10  1  0.184  0.368  0.298  1.0
  O  O11  1  0.816  0.632  0.702  1.0
  O  O12  1  0.632  0.816  0.298  1.0
  O  O13  1  0.368  0.184  0.702  1.0
[/CIF]
.
The material structure described by Na3Ba(PO4)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to one O(1) atom. In the second Na site, Na(2) is bonded to six equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Ba(1)O12 cuboctahedra. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(2)O6 octahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Na(2)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Na(1), three equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(2), one Ba(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaNa3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   7.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   195.441
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.333  0.667  0.669  1.0
  Na  Na2  1  0.667  0.333  0.331  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.333  0.667  0.221  1.0
  P  P5  1  0.667  0.333  0.779  1.0
  O  O6  1  0.333  0.667  0.004  1.0
  O  O7  1  0.667  0.333  0.996  1.0
  O  O8  1  0.184  0.816  0.298  1.0
  O  O9  1  0.816  0.184  0.702  1.0
  O  O10  1  0.184  0.368  0.298  1.0
  O  O11  1  0.816  0.632  0.702  1.0
  O  O12  1  0.632  0.816  0.298  1.0
  O  O13  1  0.368  0.184  0.702  1.0
[/CIF]
.