The compound described by Na4YZn(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. 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. Zn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted ZnO6 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 Y(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Na(2), two equivalent Na(1), one Zn(1), and one P(1) atom to form distorted face-sharing ONa3ZnP trigonal bipyramids. 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 Zn(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 Y(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4YZn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.257
_cell_length_b   9.257
_cell_length_c   9.257
_cell_angle_alpha   60.302
_cell_angle_beta   60.302
_cell_angle_gamma   60.302
_symmetry_Int_Tables_number   1
_cell_volume   564.720
_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
  Na  Na0  1  0.885  0.621  0.234  1.0
  Na  Na1  1  0.621  0.234  0.885  1.0
  Na  Na2  1  0.234  0.885  0.621  1.0
  Na  Na3  1  0.385  0.734  0.121  1.0
  Na  Na4  1  0.734  0.121  0.385  1.0
  Na  Na5  1  0.121  0.385  0.734  1.0
  Na  Na6  1  0.493  0.493  0.493  1.0
  Na  Na7  1  0.993  0.993  0.993  1.0
  O  O8  1  0.524  0.117  0.280  1.0
  O  O9  1  0.117  0.280  0.524  1.0
  O  O10  1  0.280  0.524  0.117  1.0
  O  O11  1  0.024  0.780  0.617  1.0
  O  O12  1  0.780  0.617  0.024  1.0
  O  O13  1  0.617  0.024  0.780  1.0
  O  O14  1  0.477  0.893  0.717  1.0
  O  O15  1  0.893  0.717  0.477  1.0
  O  O16  1  0.717  0.477  0.893  1.0
  O  O17  1  0.977  0.217  0.393  1.0
  O  O18  1  0.217  0.393  0.977  1.0
  O  O19  1  0.393  0.977  0.217  1.0
  O  O20  1  0.433  0.226  0.584  1.0
  O  O21  1  0.226  0.584  0.433  1.0
  O  O22  1  0.584  0.433  0.226  1.0
  O  O23  1  0.933  0.084  0.726  1.0
  O  O24  1  0.084  0.726  0.933  1.0
  O  O25  1  0.726  0.933  0.084  1.0
  O  O26  1  0.578  0.781  0.406  1.0
  O  O27  1  0.781  0.406  0.578  1.0
  O  O28  1  0.406  0.578  0.781  1.0
  O  O29  1  0.078  0.906  0.281  1.0
  O  O30  1  0.906  0.281  0.078  1.0
  O  O31  1  0.281  0.078  0.906  1.0
  P  P32  1  0.556  0.954  0.246  1.0
  P  P33  1  0.954  0.246  0.556  1.0
  P  P34  1  0.246  0.556  0.954  1.0
  P  P35  1  0.056  0.746  0.454  1.0
  P  P36  1  0.746  0.454  0.056  1.0
  P  P37  1  0.454  0.056  0.746  1.0
  Y  Y38  1  0.652  0.652  0.652  1.0
  Y  Y39  1  0.152  0.152  0.152  1.0
  Zn  Zn40  1  0.344  0.344  0.344  1.0
  Zn  Zn41  1  0.844  0.844  0.844  1.0
[/CIF]
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The compound described by Na4YZn(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. 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. Zn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted ZnO6 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 Y(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Na(2), two equivalent Na(1), one Zn(1), and one P(1) atom to form distorted face-sharing ONa3ZnP trigonal bipyramids. 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 Zn(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 Y(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4YZn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.257
_cell_length_b   9.257
_cell_length_c   9.257
_cell_angle_alpha   60.302
_cell_angle_beta   60.302
_cell_angle_gamma   60.302
_symmetry_Int_Tables_number   1
_cell_volume   564.720
_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
  Na  Na0  1  0.885  0.621  0.234  1.0
  Na  Na1  1  0.621  0.234  0.885  1.0
  Na  Na2  1  0.234  0.885  0.621  1.0
  Na  Na3  1  0.385  0.734  0.121  1.0
  Na  Na4  1  0.734  0.121  0.385  1.0
  Na  Na5  1  0.121  0.385  0.734  1.0
  Na  Na6  1  0.493  0.493  0.493  1.0
  Na  Na7  1  0.993  0.993  0.993  1.0
  O  O8  1  0.524  0.117  0.280  1.0
  O  O9  1  0.117  0.280  0.524  1.0
  O  O10  1  0.280  0.524  0.117  1.0
  O  O11  1  0.024  0.780  0.617  1.0
  O  O12  1  0.780  0.617  0.024  1.0
  O  O13  1  0.617  0.024  0.780  1.0
  O  O14  1  0.477  0.893  0.717  1.0
  O  O15  1  0.893  0.717  0.477  1.0
  O  O16  1  0.717  0.477  0.893  1.0
  O  O17  1  0.977  0.217  0.393  1.0
  O  O18  1  0.217  0.393  0.977  1.0
  O  O19  1  0.393  0.977  0.217  1.0
  O  O20  1  0.433  0.226  0.584  1.0
  O  O21  1  0.226  0.584  0.433  1.0
  O  O22  1  0.584  0.433  0.226  1.0
  O  O23  1  0.933  0.084  0.726  1.0
  O  O24  1  0.084  0.726  0.933  1.0
  O  O25  1  0.726  0.933  0.084  1.0
  O  O26  1  0.578  0.781  0.406  1.0
  O  O27  1  0.781  0.406  0.578  1.0
  O  O28  1  0.406  0.578  0.781  1.0
  O  O29  1  0.078  0.906  0.281  1.0
  O  O30  1  0.906  0.281  0.078  1.0
  O  O31  1  0.281  0.078  0.906  1.0
  P  P32  1  0.556  0.954  0.246  1.0
  P  P33  1  0.954  0.246  0.556  1.0
  P  P34  1  0.246  0.556  0.954  1.0
  P  P35  1  0.056  0.746  0.454  1.0
  P  P36  1  0.746  0.454  0.056  1.0
  P  P37  1  0.454  0.056  0.746  1.0
  Y  Y38  1  0.652  0.652  0.652  1.0
  Y  Y39  1  0.152  0.152  0.152  1.0
  Zn  Zn40  1  0.344  0.344  0.344  1.0
  Zn  Zn41  1  0.844  0.844  0.844  1.0
[/CIF]
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