The material structure described by Na5Zr4Si3(PO8)3 crystallizes in the trigonal R32 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Zr(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Zr(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Na5Zr4Si3(PO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.322
_cell_length_b   9.322
_cell_length_c   9.322
_cell_angle_alpha   58.576
_cell_angle_beta   58.576
_cell_angle_gamma   58.576
_symmetry_Int_Tables_number   1
_cell_volume   554.211
_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
  Na  Na0  1  0.745  0.745  0.745  1.0
  Na  Na1  1  0.140  0.860  0.500  1.0
  Na  Na2  1  0.500  0.140  0.860  1.0
  Na  Na3  1  0.860  0.500  0.140  1.0
  Na  Na4  1  0.255  0.255  0.255  1.0
  Zr  Zr5  1  0.899  0.899  0.899  1.0
  Zr  Zr6  1  0.101  0.101  0.101  1.0
  Zr  Zr7  1  0.397  0.397  0.397  1.0
  Zr  Zr8  1  0.603  0.603  0.603  1.0
  Si  Si9  1  0.500  0.790  0.210  1.0
  Si  Si10  1  0.790  0.210  0.500  1.0
  Si  Si11  1  0.210  0.500  0.790  1.0
  P  P12  1  0.298  0.000  0.702  1.0
  P  P13  1  0.702  0.298  0.000  1.0
  P  P14  1  0.000  0.702  0.298  1.0
  O  O15  1  0.044  0.861  0.259  1.0
  O  O16  1  0.259  0.044  0.861  1.0
  O  O17  1  0.674  0.822  0.029  1.0
  O  O18  1  0.861  0.259  0.044  1.0
  O  O19  1  0.326  0.971  0.178  1.0
  O  O20  1  0.512  0.763  0.392  1.0
  O  O21  1  0.822  0.029  0.674  1.0
  O  O22  1  0.971  0.178  0.326  1.0
  O  O23  1  0.178  0.326  0.971  1.0
  O  O24  1  0.139  0.956  0.741  1.0
  O  O25  1  0.472  0.836  0.687  1.0
  O  O26  1  0.741  0.139  0.956  1.0
  O  O27  1  0.763  0.392  0.512  1.0
  O  O28  1  0.029  0.674  0.822  1.0
  O  O29  1  0.392  0.512  0.763  1.0
  O  O30  1  0.313  0.164  0.528  1.0
  O  O31  1  0.528  0.313  0.164  1.0
  O  O32  1  0.687  0.472  0.836  1.0
  O  O33  1  0.956  0.741  0.139  1.0
  O  O34  1  0.164  0.528  0.313  1.0
  O  O35  1  0.608  0.237  0.488  1.0
  O  O36  1  0.836  0.687  0.472  1.0
  O  O37  1  0.237  0.488  0.608  1.0
  O  O38  1  0.488  0.608  0.237  1.0
[/CIF]
.
The material structure described by Na5Zr4Si3(PO8)3 crystallizes in the trigonal R32 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Zr(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Zr(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Na5Zr4Si3(PO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.322
_cell_length_b   9.322
_cell_length_c   9.322
_cell_angle_alpha   58.576
_cell_angle_beta   58.576
_cell_angle_gamma   58.576
_symmetry_Int_Tables_number   1
_cell_volume   554.211
_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
  Na  Na0  1  0.745  0.745  0.745  1.0
  Na  Na1  1  0.140  0.860  0.500  1.0
  Na  Na2  1  0.500  0.140  0.860  1.0
  Na  Na3  1  0.860  0.500  0.140  1.0
  Na  Na4  1  0.255  0.255  0.255  1.0
  Zr  Zr5  1  0.899  0.899  0.899  1.0
  Zr  Zr6  1  0.101  0.101  0.101  1.0
  Zr  Zr7  1  0.397  0.397  0.397  1.0
  Zr  Zr8  1  0.603  0.603  0.603  1.0
  Si  Si9  1  0.500  0.790  0.210  1.0
  Si  Si10  1  0.790  0.210  0.500  1.0
  Si  Si11  1  0.210  0.500  0.790  1.0
  P  P12  1  0.298  0.000  0.702  1.0
  P  P13  1  0.702  0.298  0.000  1.0
  P  P14  1  0.000  0.702  0.298  1.0
  O  O15  1  0.044  0.861  0.259  1.0
  O  O16  1  0.259  0.044  0.861  1.0
  O  O17  1  0.674  0.822  0.029  1.0
  O  O18  1  0.861  0.259  0.044  1.0
  O  O19  1  0.326  0.971  0.178  1.0
  O  O20  1  0.512  0.763  0.392  1.0
  O  O21  1  0.822  0.029  0.674  1.0
  O  O22  1  0.971  0.178  0.326  1.0
  O  O23  1  0.178  0.326  0.971  1.0
  O  O24  1  0.139  0.956  0.741  1.0
  O  O25  1  0.472  0.836  0.687  1.0
  O  O26  1  0.741  0.139  0.956  1.0
  O  O27  1  0.763  0.392  0.512  1.0
  O  O28  1  0.029  0.674  0.822  1.0
  O  O29  1  0.392  0.512  0.763  1.0
  O  O30  1  0.313  0.164  0.528  1.0
  O  O31  1  0.528  0.313  0.164  1.0
  O  O32  1  0.687  0.472  0.836  1.0
  O  O33  1  0.956  0.741  0.139  1.0
  O  O34  1  0.164  0.528  0.313  1.0
  O  O35  1  0.608  0.237  0.488  1.0
  O  O36  1  0.836  0.687  0.472  1.0
  O  O37  1  0.237  0.488  0.608  1.0
  O  O38  1  0.488  0.608  0.237  1.0
[/CIF]
.