The material structure described by NaNdWFeO6 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. W(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 WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. 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 six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Nd(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Nd(1), one W(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1), one W(1), and one Fe(1) atom to form distorted corner-sharing ONd2FeW tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one W(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaNdFeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   5.602
_cell_length_c   8.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.311
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.451
_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  0.745  0.993  0.498  1.0
  Na  Na1  1  0.255  0.493  0.502  1.0
  Nd  Nd2  1  0.760  0.062  0.001  1.0
  Nd  Nd3  1  0.240  0.562  0.999  1.0
  Fe  Fe4  1  0.751  0.518  0.259  1.0
  Fe  Fe5  1  0.249  0.018  0.741  1.0
  W  W6  1  0.743  0.512  0.738  1.0
  W  W7  1  0.257  0.012  0.262  1.0
  O  O8  1  0.951  0.784  0.810  1.0
  O  O9  1  0.049  0.284  0.190  1.0
  O  O10  1  0.976  0.808  0.192  1.0
  O  O11  1  0.024  0.308  0.808  1.0
  O  O12  1  0.461  0.702  0.722  1.0
  O  O13  1  0.539  0.202  0.278  1.0
  O  O14  1  0.567  0.220  0.717  1.0
  O  O15  1  0.433  0.720  0.283  1.0
  O  O16  1  0.661  0.487  0.988  1.0
  O  O17  1  0.339  0.987  0.012  1.0
  O  O18  1  0.831  0.539  0.517  1.0
  O  O19  1  0.169  0.039  0.483  1.0
[/CIF]
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The material structure described by NaNdWFeO6 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. W(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 WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. 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 six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Nd(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Nd(1), one W(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1), one W(1), and one Fe(1) atom to form distorted corner-sharing ONd2FeW tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one W(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaNdFeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   5.602
_cell_length_c   8.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.311
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.451
_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  0.745  0.993  0.498  1.0
  Na  Na1  1  0.255  0.493  0.502  1.0
  Nd  Nd2  1  0.760  0.062  0.001  1.0
  Nd  Nd3  1  0.240  0.562  0.999  1.0
  Fe  Fe4  1  0.751  0.518  0.259  1.0
  Fe  Fe5  1  0.249  0.018  0.741  1.0
  W  W6  1  0.743  0.512  0.738  1.0
  W  W7  1  0.257  0.012  0.262  1.0
  O  O8  1  0.951  0.784  0.810  1.0
  O  O9  1  0.049  0.284  0.190  1.0
  O  O10  1  0.976  0.808  0.192  1.0
  O  O11  1  0.024  0.308  0.808  1.0
  O  O12  1  0.461  0.702  0.722  1.0
  O  O13  1  0.539  0.202  0.278  1.0
  O  O14  1  0.567  0.220  0.717  1.0
  O  O15  1  0.433  0.720  0.283  1.0
  O  O16  1  0.661  0.487  0.988  1.0
  O  O17  1  0.339  0.987  0.012  1.0
  O  O18  1  0.831  0.539  0.517  1.0
  O  O19  1  0.169  0.039  0.483  1.0
[/CIF]
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