The crystal structure described by NaCr2FeO8 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(1) and four equivalent O(2) atoms. Cr(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Cr(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaCr2FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   5.053
_cell_length_c   7.176
_cell_angle_alpha   87.977
_cell_angle_beta   87.977
_cell_angle_gamma   65.861
_symmetry_Int_Tables_number   1
_cell_volume   167.015
_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  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.632  0.632  0.212  1.0
  Cr  Cr2  1  0.368  0.368  0.788  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.707  0.707  0.414  1.0
  O  O5  1  0.293  0.293  0.586  1.0
  O  O6  1  0.263  0.774  0.195  1.0
  O  O7  1  0.737  0.226  0.805  1.0
  O  O8  1  0.226  0.737  0.805  1.0
  O  O9  1  0.774  0.263  0.195  1.0
  O  O10  1  0.773  0.773  0.045  1.0
  O  O11  1  0.227  0.227  0.955  1.0
[/CIF]
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The crystal structure described by NaCr2FeO8 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(1) and four equivalent O(2) atoms. Cr(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Cr(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaCr2FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   5.053
_cell_length_c   7.176
_cell_angle_alpha   87.977
_cell_angle_beta   87.977
_cell_angle_gamma   65.861
_symmetry_Int_Tables_number   1
_cell_volume   167.015
_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  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.632  0.632  0.212  1.0
  Cr  Cr2  1  0.368  0.368  0.788  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.707  0.707  0.414  1.0
  O  O5  1  0.293  0.293  0.586  1.0
  O  O6  1  0.263  0.774  0.195  1.0
  O  O7  1  0.737  0.226  0.805  1.0
  O  O8  1  0.226  0.737  0.805  1.0
  O  O9  1  0.774  0.263  0.195  1.0
  O  O10  1  0.773  0.773  0.045  1.0
  O  O11  1  0.227  0.227  0.955  1.0
[/CIF]
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