The material described by Na3Yb(PO4)2 crystallizes in the trigonal R3 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(5) and three equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Na(5)O6 octahedra, and  a faceface with one Yb(2)O6 octahedra. In the second Na site, Na(2) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Yb(1)O6 octahedra, and  a faceface with one Yb(3)O6 octahedra. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms. In the fifth Na site, Na(5) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(1)O6 octahedra. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form YbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(2)O6 octahedra. In the second Yb site, Yb(2) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form YbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(1)O6 octahedra. In the third Yb site, Yb(3) is bonded to three equivalent O(1) and three equivalent O(8) atoms to form YbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Yb(1)O6 octahedra,  a cornercorner with one Yb(2)O6 octahedra, and  a cornercorner with one Yb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Yb(1)O6 octahedra,  a cornercorner with one Yb(2)O6 octahedra, and  a cornercorner with one Yb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), two equivalent Na(4), and one P(2) atom. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(3), one Yb(1), and one P(1) atom. In the third O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one Yb(2), and one P(1) atom. In the fourth O site, O(8) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(4), one Yb(3), and one P(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Yb(1), and one P(2) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Na(4), one Yb(3), and one P(1) atom. In the seventh O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), one Yb(2), and one P(2) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Yb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.140
_cell_length_b   9.140
_cell_length_c   9.140
_cell_angle_alpha   63.002
_cell_angle_beta   63.002
_cell_angle_gamma   63.002
_symmetry_Int_Tables_number   1
_cell_volume   575.948
_cell_formula_units_Z   3
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  0.503  0.503  0.503  1.0
  Na  Na1  1  0.999  0.999  0.999  1.0
  Na  Na2  1  0.393  0.749  0.106  1.0
  Na  Na3  1  0.749  0.106  0.393  1.0
  Na  Na4  1  0.106  0.393  0.749  1.0
  Na  Na5  1  0.262  0.882  0.612  1.0
  Na  Na6  1  0.882  0.612  0.262  1.0
  Na  Na7  1  0.612  0.262  0.882  1.0
  Na  Na8  1  0.651  0.651  0.651  1.0
  Yb  Yb9  1  0.150  0.150  0.150  1.0
  Yb  Yb10  1  0.350  0.350  0.350  1.0
  Yb  Yb11  1  0.850  0.850  0.850  1.0
  P  P12  1  0.066  0.748  0.438  1.0
  P  P13  1  0.748  0.438  0.066  1.0
  P  P14  1  0.438  0.066  0.748  1.0
  P  P15  1  0.248  0.561  0.940  1.0
  P  P16  1  0.561  0.940  0.248  1.0
  P  P17  1  0.940  0.248  0.561  1.0
  O  O18  1  0.024  0.807  0.590  1.0
  O  O19  1  0.807  0.590  0.024  1.0
  O  O20  1  0.590  0.024  0.807  1.0
  O  O21  1  0.314  0.522  0.087  1.0
  O  O22  1  0.522  0.087  0.314  1.0
  O  O23  1  0.087  0.314  0.522  1.0
  O  O24  1  0.981  0.187  0.410  1.0
  O  O25  1  0.187  0.410  0.981  1.0
  O  O26  1  0.410  0.981  0.187  1.0
  O  O27  1  0.682  0.470  0.922  1.0
  O  O28  1  0.470  0.922  0.682  1.0
  O  O29  1  0.922  0.682  0.470  1.0
  O  O30  1  0.765  0.393  0.572  1.0
  O  O31  1  0.393  0.572  0.765  1.0
  O  O32  1  0.572  0.765  0.393  1.0
  O  O33  1  0.900  0.264  0.075  1.0
  O  O34  1  0.264  0.075  0.900  1.0
  O  O35  1  0.075  0.900  0.264  1.0
  O  O36  1  0.242  0.602  0.421  1.0
  O  O37  1  0.602  0.421  0.242  1.0
  O  O38  1  0.421  0.242  0.602  1.0
  O  O39  1  0.098  0.735  0.929  1.0
  O  O40  1  0.735  0.929  0.098  1.0
  O  O41  1  0.929  0.098  0.735  1.0
[/CIF]
.
The material described by Na3Yb(PO4)2 crystallizes in the trigonal R3 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(5) and three equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Na(5)O6 octahedra, and  a faceface with one Yb(2)O6 octahedra. In the second Na site, Na(2) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Yb(1)O6 octahedra, and  a faceface with one Yb(3)O6 octahedra. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms. In the fifth Na site, Na(5) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(1)O6 octahedra. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form YbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(2)O6 octahedra. In the second Yb site, Yb(2) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form YbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(1)O6 octahedra. In the third Yb site, Yb(3) is bonded to three equivalent O(1) and three equivalent O(8) atoms to form YbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Yb(1)O6 octahedra,  a cornercorner with one Yb(2)O6 octahedra, and  a cornercorner with one Yb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Yb(1)O6 octahedra,  a cornercorner with one Yb(2)O6 octahedra, and  a cornercorner with one Yb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), two equivalent Na(4), and one P(2) atom. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(3), one Yb(1), and one P(1) atom. In the third O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one Yb(2), and one P(1) atom. In the fourth O site, O(8) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(4), one Yb(3), and one P(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Yb(1), and one P(2) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Na(4), one Yb(3), and one P(1) atom. In the seventh O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), one Yb(2), and one P(2) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Yb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.140
_cell_length_b   9.140
_cell_length_c   9.140
_cell_angle_alpha   63.002
_cell_angle_beta   63.002
_cell_angle_gamma   63.002
_symmetry_Int_Tables_number   1
_cell_volume   575.948
_cell_formula_units_Z   3
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  0.503  0.503  0.503  1.0
  Na  Na1  1  0.999  0.999  0.999  1.0
  Na  Na2  1  0.393  0.749  0.106  1.0
  Na  Na3  1  0.749  0.106  0.393  1.0
  Na  Na4  1  0.106  0.393  0.749  1.0
  Na  Na5  1  0.262  0.882  0.612  1.0
  Na  Na6  1  0.882  0.612  0.262  1.0
  Na  Na7  1  0.612  0.262  0.882  1.0
  Na  Na8  1  0.651  0.651  0.651  1.0
  Yb  Yb9  1  0.150  0.150  0.150  1.0
  Yb  Yb10  1  0.350  0.350  0.350  1.0
  Yb  Yb11  1  0.850  0.850  0.850  1.0
  P  P12  1  0.066  0.748  0.438  1.0
  P  P13  1  0.748  0.438  0.066  1.0
  P  P14  1  0.438  0.066  0.748  1.0
  P  P15  1  0.248  0.561  0.940  1.0
  P  P16  1  0.561  0.940  0.248  1.0
  P  P17  1  0.940  0.248  0.561  1.0
  O  O18  1  0.024  0.807  0.590  1.0
  O  O19  1  0.807  0.590  0.024  1.0
  O  O20  1  0.590  0.024  0.807  1.0
  O  O21  1  0.314  0.522  0.087  1.0
  O  O22  1  0.522  0.087  0.314  1.0
  O  O23  1  0.087  0.314  0.522  1.0
  O  O24  1  0.981  0.187  0.410  1.0
  O  O25  1  0.187  0.410  0.981  1.0
  O  O26  1  0.410  0.981  0.187  1.0
  O  O27  1  0.682  0.470  0.922  1.0
  O  O28  1  0.470  0.922  0.682  1.0
  O  O29  1  0.922  0.682  0.470  1.0
  O  O30  1  0.765  0.393  0.572  1.0
  O  O31  1  0.393  0.572  0.765  1.0
  O  O32  1  0.572  0.765  0.393  1.0
  O  O33  1  0.900  0.264  0.075  1.0
  O  O34  1  0.264  0.075  0.900  1.0
  O  O35  1  0.075  0.900  0.264  1.0
  O  O36  1  0.242  0.602  0.421  1.0
  O  O37  1  0.602  0.421  0.242  1.0
  O  O38  1  0.421  0.242  0.602  1.0
  O  O39  1  0.098  0.735  0.929  1.0
  O  O40  1  0.735  0.929  0.098  1.0
  O  O41  1  0.929  0.098  0.735  1.0
[/CIF]
.