The compound described by Na3FeBAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. B(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(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Fe(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Fe(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Na3FeBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.868
_cell_length_b   5.297
_cell_length_c   9.115
_cell_angle_alpha   88.886
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.559
_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  0.750  0.244  0.927  1.0
  Na  Na1  1  0.000  0.752  0.757  1.0
  Na  Na2  1  0.500  0.752  0.757  1.0
  Na  Na3  1  0.500  0.248  0.243  1.0
  Na  Na4  1  1.000  0.248  0.243  1.0
  Na  Na5  1  0.250  0.756  0.073  1.0
  Fe  Fe6  1  0.250  0.221  0.670  1.0
  Fe  Fe7  1  0.750  0.779  0.330  1.0
  B  B8  1  0.250  0.266  0.938  1.0
  B  B9  1  0.750  0.734  0.062  1.0
  As  As10  1  0.750  0.293  0.577  1.0
  As  As11  1  0.250  0.707  0.423  1.0
  O  O12  1  0.750  0.702  0.916  1.0
  O  O13  1  0.250  0.030  0.869  1.0
  O  O14  1  0.250  0.467  0.834  1.0
  O  O15  1  0.946  0.218  0.688  1.0
  O  O16  1  0.554  0.218  0.688  1.0
  O  O17  1  0.750  0.615  0.537  1.0
  O  O18  1  0.250  0.860  0.587  1.0
  O  O19  1  0.750  0.140  0.413  1.0
  O  O20  1  0.250  0.385  0.463  1.0
  O  O21  1  0.446  0.782  0.312  1.0
  O  O22  1  0.054  0.782  0.312  1.0
  O  O23  1  0.750  0.533  0.166  1.0
  O  O24  1  0.750  0.970  0.131  1.0
  O  O25  1  0.250  0.298  0.084  1.0
[/CIF]
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The compound described by Na3FeBAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. B(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(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Fe(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Fe(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Na3FeBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.868
_cell_length_b   5.297
_cell_length_c   9.115
_cell_angle_alpha   88.886
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.559
_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  0.750  0.244  0.927  1.0
  Na  Na1  1  0.000  0.752  0.757  1.0
  Na  Na2  1  0.500  0.752  0.757  1.0
  Na  Na3  1  0.500  0.248  0.243  1.0
  Na  Na4  1  1.000  0.248  0.243  1.0
  Na  Na5  1  0.250  0.756  0.073  1.0
  Fe  Fe6  1  0.250  0.221  0.670  1.0
  Fe  Fe7  1  0.750  0.779  0.330  1.0
  B  B8  1  0.250  0.266  0.938  1.0
  B  B9  1  0.750  0.734  0.062  1.0
  As  As10  1  0.750  0.293  0.577  1.0
  As  As11  1  0.250  0.707  0.423  1.0
  O  O12  1  0.750  0.702  0.916  1.0
  O  O13  1  0.250  0.030  0.869  1.0
  O  O14  1  0.250  0.467  0.834  1.0
  O  O15  1  0.946  0.218  0.688  1.0
  O  O16  1  0.554  0.218  0.688  1.0
  O  O17  1  0.750  0.615  0.537  1.0
  O  O18  1  0.250  0.860  0.587  1.0
  O  O19  1  0.750  0.140  0.413  1.0
  O  O20  1  0.250  0.385  0.463  1.0
  O  O21  1  0.446  0.782  0.312  1.0
  O  O22  1  0.054  0.782  0.312  1.0
  O  O23  1  0.750  0.533  0.166  1.0
  O  O24  1  0.750  0.970  0.131  1.0
  O  O25  1  0.250  0.298  0.084  1.0
[/CIF]
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