The material described by Na3Fe2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. In the second P site, P(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), one Fe(1), and one P(1) atom to form distorted corner-sharing ONa3FeP trigonal bipyramids. In the second O site, O(2) is bonded in a distorted linear geometry to one Na(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Fe(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Na3Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.847
_cell_length_b   8.847
_cell_length_c   8.909
_cell_angle_alpha   59.757
_cell_angle_beta   59.757
_cell_angle_gamma   60.151
_symmetry_Int_Tables_number   1
_cell_volume   491.797
_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  0.248  0.109  0.384  1.0
  Na  Na1  1  0.752  0.891  0.616  1.0
  Na  Na2  1  0.109  0.248  0.884  1.0
  Na  Na3  1  0.891  0.752  0.116  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.642  0.153  0.146  1.0
  Fe  Fe7  1  0.847  0.358  0.354  1.0
  Fe  Fe8  1  0.358  0.847  0.854  1.0
  Fe  Fe9  1  0.153  0.642  0.646  1.0
  P  P10  1  0.253  0.450  0.037  1.0
  P  P11  1  0.550  0.747  0.463  1.0
  P  P12  1  0.044  0.956  0.250  1.0
  P  P13  1  0.747  0.550  0.963  1.0
  P  P14  1  0.450  0.253  0.537  1.0
  P  P15  1  0.956  0.044  0.750  1.0
  O  O16  1  0.564  0.913  0.276  1.0
  O  O17  1  0.375  0.710  0.514  1.0
  O  O18  1  0.416  0.268  0.067  1.0
  O  O19  1  0.087  0.436  0.224  1.0
  O  O20  1  0.062  0.779  0.422  1.0
  O  O21  1  0.938  0.221  0.578  1.0
  O  O22  1  0.202  0.468  0.885  1.0
  O  O23  1  0.625  0.290  0.486  1.0
  O  O24  1  0.732  0.584  0.433  1.0
  O  O25  1  0.127  0.015  0.782  1.0
  O  O26  1  0.436  0.087  0.724  1.0
  O  O27  1  0.779  0.062  0.922  1.0
  O  O28  1  0.290  0.625  0.986  1.0
  O  O29  1  0.468  0.202  0.385  1.0
  O  O30  1  0.584  0.732  0.933  1.0
  O  O31  1  0.985  0.873  0.718  1.0
  O  O32  1  0.873  0.985  0.218  1.0
  O  O33  1  0.798  0.532  0.115  1.0
  O  O34  1  0.913  0.564  0.776  1.0
  O  O35  1  0.221  0.938  0.078  1.0
  O  O36  1  0.268  0.416  0.567  1.0
  O  O37  1  0.710  0.375  0.014  1.0
  O  O38  1  0.532  0.798  0.615  1.0
  O  O39  1  0.015  0.127  0.282  1.0
[/CIF]
.
The material described by Na3Fe2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. In the second P site, P(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), one Fe(1), and one P(1) atom to form distorted corner-sharing ONa3FeP trigonal bipyramids. In the second O site, O(2) is bonded in a distorted linear geometry to one Na(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Fe(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Na3Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.847
_cell_length_b   8.847
_cell_length_c   8.909
_cell_angle_alpha   59.757
_cell_angle_beta   59.757
_cell_angle_gamma   60.151
_symmetry_Int_Tables_number   1
_cell_volume   491.797
_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  0.248  0.109  0.384  1.0
  Na  Na1  1  0.752  0.891  0.616  1.0
  Na  Na2  1  0.109  0.248  0.884  1.0
  Na  Na3  1  0.891  0.752  0.116  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.642  0.153  0.146  1.0
  Fe  Fe7  1  0.847  0.358  0.354  1.0
  Fe  Fe8  1  0.358  0.847  0.854  1.0
  Fe  Fe9  1  0.153  0.642  0.646  1.0
  P  P10  1  0.253  0.450  0.037  1.0
  P  P11  1  0.550  0.747  0.463  1.0
  P  P12  1  0.044  0.956  0.250  1.0
  P  P13  1  0.747  0.550  0.963  1.0
  P  P14  1  0.450  0.253  0.537  1.0
  P  P15  1  0.956  0.044  0.750  1.0
  O  O16  1  0.564  0.913  0.276  1.0
  O  O17  1  0.375  0.710  0.514  1.0
  O  O18  1  0.416  0.268  0.067  1.0
  O  O19  1  0.087  0.436  0.224  1.0
  O  O20  1  0.062  0.779  0.422  1.0
  O  O21  1  0.938  0.221  0.578  1.0
  O  O22  1  0.202  0.468  0.885  1.0
  O  O23  1  0.625  0.290  0.486  1.0
  O  O24  1  0.732  0.584  0.433  1.0
  O  O25  1  0.127  0.015  0.782  1.0
  O  O26  1  0.436  0.087  0.724  1.0
  O  O27  1  0.779  0.062  0.922  1.0
  O  O28  1  0.290  0.625  0.986  1.0
  O  O29  1  0.468  0.202  0.385  1.0
  O  O30  1  0.584  0.732  0.933  1.0
  O  O31  1  0.985  0.873  0.718  1.0
  O  O32  1  0.873  0.985  0.218  1.0
  O  O33  1  0.798  0.532  0.115  1.0
  O  O34  1  0.913  0.564  0.776  1.0
  O  O35  1  0.221  0.938  0.078  1.0
  O  O36  1  0.268  0.416  0.567  1.0
  O  O37  1  0.710  0.375  0.014  1.0
  O  O38  1  0.532  0.798  0.615  1.0
  O  O39  1  0.015  0.127  0.282  1.0
[/CIF]
.