The material structure described by NaBaY2(PO4)2 crystallizes in the trigonal P-3m1 space group. Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. 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 six equivalent Y(1)O7 hexagonal pyramids. Y(1) is bonded to one O(1) and six equivalent O(2) atoms to form distorted YO7 hexagonal pyramids that share corners with six equivalent Y(1)O7 hexagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, edges with three equivalent P(1)O4 tetrahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Y(1)O7 hexagonal pyramid, edges with three equivalent Ba(1)O12 cuboctahedra, and edges with three equivalent Y(1)O7 hexagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to three equivalent Ba(1), one Y(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), two equivalent Y(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaNaY2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.383
_cell_length_c   8.319
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   208.726
_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  0.000  0.000  0.500  1.0
  Y  Y2  1  0.333  0.667  0.697  1.0
  Y  Y3  1  0.667  0.333  0.303  1.0
  P  P4  1  0.333  0.667  0.185  1.0
  P  P5  1  0.667  0.333  0.815  1.0
  O  O6  1  0.333  0.667  0.997  1.0
  O  O7  1  0.667  0.333  0.003  1.0
  O  O8  1  0.177  0.823  0.251  1.0
  O  O9  1  0.823  0.177  0.749  1.0
  O  O10  1  0.177  0.355  0.251  1.0
  O  O11  1  0.823  0.645  0.749  1.0
  O  O12  1  0.645  0.823  0.251  1.0
  O  O13  1  0.355  0.177  0.749  1.0
[/CIF]
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The material structure described by NaBaY2(PO4)2 crystallizes in the trigonal P-3m1 space group. Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. 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 six equivalent Y(1)O7 hexagonal pyramids. Y(1) is bonded to one O(1) and six equivalent O(2) atoms to form distorted YO7 hexagonal pyramids that share corners with six equivalent Y(1)O7 hexagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, edges with three equivalent P(1)O4 tetrahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Y(1)O7 hexagonal pyramid, edges with three equivalent Ba(1)O12 cuboctahedra, and edges with three equivalent Y(1)O7 hexagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to three equivalent Ba(1), one Y(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), two equivalent Y(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaNaY2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.383
_cell_length_c   8.319
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   208.726
_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  0.000  0.000  0.500  1.0
  Y  Y2  1  0.333  0.667  0.697  1.0
  Y  Y3  1  0.667  0.333  0.303  1.0
  P  P4  1  0.333  0.667  0.185  1.0
  P  P5  1  0.667  0.333  0.815  1.0
  O  O6  1  0.333  0.667  0.997  1.0
  O  O7  1  0.667  0.333  0.003  1.0
  O  O8  1  0.177  0.823  0.251  1.0
  O  O9  1  0.823  0.177  0.749  1.0
  O  O10  1  0.177  0.355  0.251  1.0
  O  O11  1  0.823  0.645  0.749  1.0
  O  O12  1  0.645  0.823  0.251  1.0
  O  O13  1  0.355  0.177  0.749  1.0
[/CIF]
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