The material structure described by NaFePO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the second O site, O(2) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.194
_cell_length_b   6.336
_cell_length_c   10.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   340.451
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Na  Na1  1  1.000  0.500  1.000  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  1.000  0.000  1.000  1.0
  Fe  Fe4  1  0.508  0.250  0.838  1.0
  Fe  Fe5  1  0.992  0.250  0.337  1.0
  Fe  Fe6  1  0.492  0.750  0.162  1.0
  Fe  Fe7  1  0.008  0.750  0.662  1.0
  P  P8  1  0.983  0.750  0.316  1.0
  P  P9  1  0.517  0.750  0.816  1.0
  P  P10  1  0.017  0.250  0.684  1.0
  P  P11  1  0.483  0.250  0.184  1.0
  O  O12  1  0.895  0.750  0.170  1.0
  O  O13  1  0.605  0.750  0.670  1.0
  O  O14  1  0.105  0.250  0.830  1.0
  O  O15  1  0.395  0.250  0.330  1.0
  O  O16  1  0.281  0.750  0.331  1.0
  O  O17  1  0.219  0.750  0.831  1.0
  O  O18  1  0.719  0.250  0.669  1.0
  O  O19  1  0.781  0.250  0.169  1.0
  O  O20  1  0.872  0.950  0.383  1.0
  O  O21  1  0.628  0.550  0.883  1.0
  O  O22  1  0.128  0.450  0.617  1.0
  O  O23  1  0.372  0.050  0.117  1.0
  O  O24  1  0.128  0.050  0.617  1.0
  O  O25  1  0.372  0.450  0.117  1.0
  O  O26  1  0.872  0.550  0.383  1.0
  O  O27  1  0.628  0.950  0.883  1.0
[/CIF]
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The material structure described by NaFePO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the second O site, O(2) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.194
_cell_length_b   6.336
_cell_length_c   10.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   340.451
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Na  Na1  1  1.000  0.500  1.000  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  1.000  0.000  1.000  1.0
  Fe  Fe4  1  0.508  0.250  0.838  1.0
  Fe  Fe5  1  0.992  0.250  0.337  1.0
  Fe  Fe6  1  0.492  0.750  0.162  1.0
  Fe  Fe7  1  0.008  0.750  0.662  1.0
  P  P8  1  0.983  0.750  0.316  1.0
  P  P9  1  0.517  0.750  0.816  1.0
  P  P10  1  0.017  0.250  0.684  1.0
  P  P11  1  0.483  0.250  0.184  1.0
  O  O12  1  0.895  0.750  0.170  1.0
  O  O13  1  0.605  0.750  0.670  1.0
  O  O14  1  0.105  0.250  0.830  1.0
  O  O15  1  0.395  0.250  0.330  1.0
  O  O16  1  0.281  0.750  0.331  1.0
  O  O17  1  0.219  0.750  0.831  1.0
  O  O18  1  0.719  0.250  0.669  1.0
  O  O19  1  0.781  0.250  0.169  1.0
  O  O20  1  0.872  0.950  0.383  1.0
  O  O21  1  0.628  0.550  0.883  1.0
  O  O22  1  0.128  0.450  0.617  1.0
  O  O23  1  0.372  0.050  0.117  1.0
  O  O24  1  0.128  0.050  0.617  1.0
  O  O25  1  0.372  0.450  0.117  1.0
  O  O26  1  0.872  0.550  0.383  1.0
  O  O27  1  0.628  0.950  0.883  1.0
[/CIF]
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