The material structure described by NaFe7(PO4)6 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent P(1) and two equivalent O(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and  a cornercorner with one P(3)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(9), and two equivalent O(2) atoms to form distorted FeO4 trigonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 trigonal pyramid. In the fourth Fe site, Fe(4) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one Na(1), one O(12), one O(2), and one O(6) atom. In the second P site, P(2) is bonded to one O(1), one O(11), one O(12), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra and  a cornercorner with one Fe(3)O4 trigonal pyramid. In the third P site, P(3) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra and  a cornercorner with one Fe(3)O4 trigonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one O(7) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one O(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.306
_cell_length_b   9.078
_cell_length_c   9.965
_cell_angle_alpha   63.722
_cell_angle_beta   68.540
_cell_angle_gamma   75.509
_symmetry_Int_Tables_number   1
_cell_volume   548.504
_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  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.817  0.290  0.357  1.0
  Fe  Fe2  1  0.636  0.698  0.426  1.0
  Fe  Fe3  1  0.183  0.710  0.643  1.0
  Fe  Fe4  1  0.364  0.302  0.574  1.0
  Fe  Fe5  1  0.683  0.416  0.902  1.0
  Fe  Fe6  1  0.317  0.584  0.098  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.730  0.738  0.889  1.0
  P  P9  1  0.389  0.896  0.760  1.0
  P  P10  1  0.611  0.104  0.240  1.0
  P  P11  1  0.076  0.770  0.338  1.0
  P  P12  1  0.270  0.262  0.111  1.0
  P  P13  1  0.924  0.230  0.662  1.0
  O  O14  1  0.588  0.925  0.274  1.0
  O  O15  1  0.368  0.429  0.987  1.0
  O  O16  1  0.936  0.068  0.806  1.0
  O  O17  1  0.181  0.801  0.433  1.0
  O  O18  1  0.632  0.571  0.013  1.0
  O  O19  1  0.064  0.932  0.194  1.0
  O  O20  1  0.555  0.419  0.370  1.0
  O  O21  1  0.065  0.333  0.200  1.0
  O  O22  1  0.935  0.667  0.800  1.0
  O  O23  1  0.300  0.465  0.666  1.0
  O  O24  1  0.311  0.878  0.645  1.0
  O  O25  1  0.197  0.630  0.285  1.0
  O  O26  1  0.130  0.281  0.550  1.0
  O  O27  1  0.689  0.122  0.355  1.0
  O  O28  1  0.412  0.075  0.726  1.0
  O  O29  1  0.803  0.370  0.715  1.0
  O  O30  1  0.819  0.199  0.567  1.0
  O  O31  1  0.747  0.175  0.067  1.0
  O  O32  1  0.398  0.208  0.248  1.0
  O  O33  1  0.445  0.581  0.630  1.0
  O  O34  1  0.253  0.825  0.933  1.0
  O  O35  1  0.870  0.719  0.450  1.0
  O  O36  1  0.602  0.792  0.752  1.0
  O  O37  1  0.700  0.535  0.334  1.0
[/CIF]
.
The material structure described by NaFe7(PO4)6 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent P(1) and two equivalent O(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and  a cornercorner with one P(3)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(9), and two equivalent O(2) atoms to form distorted FeO4 trigonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 trigonal pyramid. In the fourth Fe site, Fe(4) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one Na(1), one O(12), one O(2), and one O(6) atom. In the second P site, P(2) is bonded to one O(1), one O(11), one O(12), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra and  a cornercorner with one Fe(3)O4 trigonal pyramid. In the third P site, P(3) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra and  a cornercorner with one Fe(3)O4 trigonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one O(7) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one O(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.306
_cell_length_b   9.078
_cell_length_c   9.965
_cell_angle_alpha   63.722
_cell_angle_beta   68.540
_cell_angle_gamma   75.509
_symmetry_Int_Tables_number   1
_cell_volume   548.504
_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  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.817  0.290  0.357  1.0
  Fe  Fe2  1  0.636  0.698  0.426  1.0
  Fe  Fe3  1  0.183  0.710  0.643  1.0
  Fe  Fe4  1  0.364  0.302  0.574  1.0
  Fe  Fe5  1  0.683  0.416  0.902  1.0
  Fe  Fe6  1  0.317  0.584  0.098  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.730  0.738  0.889  1.0
  P  P9  1  0.389  0.896  0.760  1.0
  P  P10  1  0.611  0.104  0.240  1.0
  P  P11  1  0.076  0.770  0.338  1.0
  P  P12  1  0.270  0.262  0.111  1.0
  P  P13  1  0.924  0.230  0.662  1.0
  O  O14  1  0.588  0.925  0.274  1.0
  O  O15  1  0.368  0.429  0.987  1.0
  O  O16  1  0.936  0.068  0.806  1.0
  O  O17  1  0.181  0.801  0.433  1.0
  O  O18  1  0.632  0.571  0.013  1.0
  O  O19  1  0.064  0.932  0.194  1.0
  O  O20  1  0.555  0.419  0.370  1.0
  O  O21  1  0.065  0.333  0.200  1.0
  O  O22  1  0.935  0.667  0.800  1.0
  O  O23  1  0.300  0.465  0.666  1.0
  O  O24  1  0.311  0.878  0.645  1.0
  O  O25  1  0.197  0.630  0.285  1.0
  O  O26  1  0.130  0.281  0.550  1.0
  O  O27  1  0.689  0.122  0.355  1.0
  O  O28  1  0.412  0.075  0.726  1.0
  O  O29  1  0.803  0.370  0.715  1.0
  O  O30  1  0.819  0.199  0.567  1.0
  O  O31  1  0.747  0.175  0.067  1.0
  O  O32  1  0.398  0.208  0.248  1.0
  O  O33  1  0.445  0.581  0.630  1.0
  O  O34  1  0.253  0.825  0.933  1.0
  O  O35  1  0.870  0.719  0.450  1.0
  O  O36  1  0.602  0.792  0.752  1.0
  O  O37  1  0.700  0.535  0.334  1.0
[/CIF]
.