The structure described by BaNb2(FeO3)4 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four inequivalent O sites. In the first O site, O(2) is bonded to one Ba(1), one Nb(1), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OBaNbFe2 trigonal pyramids. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Nb(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb2(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.448
_cell_length_b   8.448
_cell_length_c   8.448
_cell_angle_alpha   106.278
_cell_angle_beta   106.278
_cell_angle_gamma   116.067
_symmetry_Int_Tables_number   1
_cell_volume   459.508
_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
  Ba  Ba0  1  0.784  0.784  0.000  1.0
  Ba  Ba1  1  0.216  0.216  0.000  1.0
  Nb  Nb2  1  0.842  0.358  0.199  1.0
  Nb  Nb3  1  0.158  0.642  0.801  1.0
  Nb  Nb4  1  0.358  0.158  0.516  1.0
  Nb  Nb5  1  0.642  0.842  0.484  1.0
  Fe  Fe6  1  0.495  0.013  0.175  1.0
  Fe  Fe7  1  0.838  0.320  0.825  1.0
  Fe  Fe8  1  0.013  0.838  0.518  1.0
  Fe  Fe9  1  0.320  0.495  0.482  1.0
  Fe  Fe10  1  0.505  0.987  0.825  1.0
  Fe  Fe11  1  0.162  0.680  0.175  1.0
  Fe  Fe12  1  0.987  0.162  0.482  1.0
  Fe  Fe13  1  0.680  0.505  0.518  1.0
  O  O14  1  0.800  0.151  0.951  1.0
  O  O15  1  0.200  0.849  0.049  1.0
  O  O16  1  0.151  0.200  0.351  1.0
  O  O17  1  0.849  0.800  0.649  1.0
  O  O18  1  0.468  0.823  0.958  1.0
  O  O19  1  0.865  0.510  0.042  1.0
  O  O20  1  0.823  0.865  0.355  1.0
  O  O21  1  0.510  0.468  0.645  1.0
  O  O22  1  0.532  0.177  0.042  1.0
  O  O23  1  0.135  0.490  0.958  1.0
  O  O24  1  0.177  0.135  0.645  1.0
  O  O25  1  0.490  0.532  0.355  1.0
  O  O26  1  0.839  0.548  0.387  1.0
  O  O27  1  0.161  0.452  0.613  1.0
  O  O28  1  0.548  0.161  0.709  1.0
  O  O29  1  0.452  0.839  0.291  1.0
  O  O30  1  0.500  0.208  0.371  1.0
  O  O31  1  0.838  0.129  0.629  1.0
  O  O32  1  0.208  0.838  0.708  1.0
  O  O33  1  0.129  0.500  0.292  1.0
  O  O34  1  0.500  0.792  0.629  1.0
  O  O35  1  0.162  0.871  0.371  1.0
  O  O36  1  0.792  0.162  0.292  1.0
  O  O37  1  0.871  0.500  0.708  1.0
[/CIF]
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The structure described by BaNb2(FeO3)4 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four inequivalent O sites. In the first O site, O(2) is bonded to one Ba(1), one Nb(1), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OBaNbFe2 trigonal pyramids. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Nb(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb2(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.448
_cell_length_b   8.448
_cell_length_c   8.448
_cell_angle_alpha   106.278
_cell_angle_beta   106.278
_cell_angle_gamma   116.067
_symmetry_Int_Tables_number   1
_cell_volume   459.508
_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
  Ba  Ba0  1  0.784  0.784  0.000  1.0
  Ba  Ba1  1  0.216  0.216  0.000  1.0
  Nb  Nb2  1  0.842  0.358  0.199  1.0
  Nb  Nb3  1  0.158  0.642  0.801  1.0
  Nb  Nb4  1  0.358  0.158  0.516  1.0
  Nb  Nb5  1  0.642  0.842  0.484  1.0
  Fe  Fe6  1  0.495  0.013  0.175  1.0
  Fe  Fe7  1  0.838  0.320  0.825  1.0
  Fe  Fe8  1  0.013  0.838  0.518  1.0
  Fe  Fe9  1  0.320  0.495  0.482  1.0
  Fe  Fe10  1  0.505  0.987  0.825  1.0
  Fe  Fe11  1  0.162  0.680  0.175  1.0
  Fe  Fe12  1  0.987  0.162  0.482  1.0
  Fe  Fe13  1  0.680  0.505  0.518  1.0
  O  O14  1  0.800  0.151  0.951  1.0
  O  O15  1  0.200  0.849  0.049  1.0
  O  O16  1  0.151  0.200  0.351  1.0
  O  O17  1  0.849  0.800  0.649  1.0
  O  O18  1  0.468  0.823  0.958  1.0
  O  O19  1  0.865  0.510  0.042  1.0
  O  O20  1  0.823  0.865  0.355  1.0
  O  O21  1  0.510  0.468  0.645  1.0
  O  O22  1  0.532  0.177  0.042  1.0
  O  O23  1  0.135  0.490  0.958  1.0
  O  O24  1  0.177  0.135  0.645  1.0
  O  O25  1  0.490  0.532  0.355  1.0
  O  O26  1  0.839  0.548  0.387  1.0
  O  O27  1  0.161  0.452  0.613  1.0
  O  O28  1  0.548  0.161  0.709  1.0
  O  O29  1  0.452  0.839  0.291  1.0
  O  O30  1  0.500  0.208  0.371  1.0
  O  O31  1  0.838  0.129  0.629  1.0
  O  O32  1  0.208  0.838  0.708  1.0
  O  O33  1  0.129  0.500  0.292  1.0
  O  O34  1  0.500  0.792  0.629  1.0
  O  O35  1  0.162  0.871  0.371  1.0
  O  O36  1  0.792  0.162  0.292  1.0
  O  O37  1  0.871  0.500  0.708  1.0
[/CIF]
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