The material described by NaFePO4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   6.888
_cell_angle_alpha   89.998
_cell_angle_beta   89.999
_cell_angle_gamma   65.505
_symmetry_Int_Tables_number   1
_cell_volume   161.367
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.684  0.684  0.250  1.0
  Na  Na3  1  0.316  0.316  0.750  1.0
  O  O4  1  0.324  0.790  0.750  1.0
  O  O5  1  0.210  0.676  0.250  1.0
  O  O6  1  0.790  0.324  0.750  1.0
  O  O7  1  0.676  0.210  0.250  1.0
  O  O8  1  0.769  0.769  0.932  1.0
  O  O9  1  0.769  0.769  0.568  1.0
  O  O10  1  0.231  0.231  0.432  1.0
  O  O11  1  0.231  0.231  0.068  1.0
  P  P12  1  0.664  0.664  0.750  1.0
  P  P13  1  0.336  0.336  0.250  1.0
[/CIF]
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The material described by NaFePO4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   6.888
_cell_angle_alpha   89.998
_cell_angle_beta   89.999
_cell_angle_gamma   65.505
_symmetry_Int_Tables_number   1
_cell_volume   161.367
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.684  0.684  0.250  1.0
  Na  Na3  1  0.316  0.316  0.750  1.0
  O  O4  1  0.324  0.790  0.750  1.0
  O  O5  1  0.210  0.676  0.250  1.0
  O  O6  1  0.790  0.324  0.750  1.0
  O  O7  1  0.676  0.210  0.250  1.0
  O  O8  1  0.769  0.769  0.932  1.0
  O  O9  1  0.769  0.769  0.568  1.0
  O  O10  1  0.231  0.231  0.432  1.0
  O  O11  1  0.231  0.231  0.068  1.0
  P  P12  1  0.664  0.664  0.750  1.0
  P  P13  1  0.336  0.336  0.250  1.0
[/CIF]
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