The material structure described by NaFeCAsO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(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 C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one As(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.352
_cell_length_b   6.682
_cell_length_c   5.398
_cell_angle_alpha   90.000
_cell_angle_beta   87.340
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.915
_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  0.231  0.483  0.233  1.0
  Na  Na1  1  0.769  0.983  0.767  1.0
  Fe  Fe2  1  0.352  0.763  0.793  1.0
  Fe  Fe3  1  0.648  0.263  0.207  1.0
  As  As4  1  0.428  0.254  0.722  1.0
  As  As5  1  0.572  0.754  0.278  1.0
  C  C6  1  0.082  0.746  0.724  1.0
  C  C7  1  0.918  0.246  0.276  1.0
  O  O8  1  0.050  0.252  0.307  1.0
  O  O9  1  0.134  0.749  0.942  1.0
  O  O10  1  0.177  0.739  0.541  1.0
  O  O11  1  0.323  0.051  0.788  1.0
  O  O12  1  0.326  0.458  0.801  1.0
  O  O13  1  0.412  0.740  0.133  1.0
  O  O14  1  0.470  0.265  0.405  1.0
  O  O15  1  0.530  0.765  0.595  1.0
  O  O16  1  0.588  0.240  0.867  1.0
  O  O17  1  0.674  0.958  0.199  1.0
  O  O18  1  0.677  0.551  0.212  1.0
  O  O19  1  0.823  0.239  0.459  1.0
  O  O20  1  0.866  0.249  0.058  1.0
  O  O21  1  0.950  0.752  0.693  1.0
[/CIF]
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The material structure described by NaFeCAsO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(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 C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one As(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.352
_cell_length_b   6.682
_cell_length_c   5.398
_cell_angle_alpha   90.000
_cell_angle_beta   87.340
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.915
_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  0.231  0.483  0.233  1.0
  Na  Na1  1  0.769  0.983  0.767  1.0
  Fe  Fe2  1  0.352  0.763  0.793  1.0
  Fe  Fe3  1  0.648  0.263  0.207  1.0
  As  As4  1  0.428  0.254  0.722  1.0
  As  As5  1  0.572  0.754  0.278  1.0
  C  C6  1  0.082  0.746  0.724  1.0
  C  C7  1  0.918  0.246  0.276  1.0
  O  O8  1  0.050  0.252  0.307  1.0
  O  O9  1  0.134  0.749  0.942  1.0
  O  O10  1  0.177  0.739  0.541  1.0
  O  O11  1  0.323  0.051  0.788  1.0
  O  O12  1  0.326  0.458  0.801  1.0
  O  O13  1  0.412  0.740  0.133  1.0
  O  O14  1  0.470  0.265  0.405  1.0
  O  O15  1  0.530  0.765  0.595  1.0
  O  O16  1  0.588  0.240  0.867  1.0
  O  O17  1  0.674  0.958  0.199  1.0
  O  O18  1  0.677  0.551  0.212  1.0
  O  O19  1  0.823  0.239  0.459  1.0
  O  O20  1  0.866  0.249  0.058  1.0
  O  O21  1  0.950  0.752  0.693  1.0
[/CIF]
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