The compound described by BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NbO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Nb(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-57°. In the second Nb site, Nb(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form NbO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Nb(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Nb(2)O4 tetrahedra and corners with four equivalent Nb(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O4 tetrahedra and corners with four equivalent Nb(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one Nb(1), and one Fe(2) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Fe(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the fifth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb4(FeO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.213
_cell_length_b   8.213
_cell_length_c   10.959
_cell_angle_alpha   82.889
_cell_angle_beta   82.889
_cell_angle_gamma   88.429
_symmetry_Int_Tables_number   1
_cell_volume   727.875
_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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Nb  Nb2  1  0.127  0.753  0.555  1.0
  Nb  Nb3  1  0.247  0.873  0.945  1.0
  Nb  Nb4  1  0.873  0.247  0.445  1.0
  Nb  Nb5  1  0.753  0.127  0.055  1.0
  Nb  Nb6  1  0.755  0.669  0.710  1.0
  Nb  Nb7  1  0.331  0.245  0.790  1.0
  Nb  Nb8  1  0.245  0.331  0.290  1.0
  Nb  Nb9  1  0.669  0.755  0.210  1.0
  Fe  Fe10  1  0.951  0.049  0.750  1.0
  Fe  Fe11  1  0.049  0.951  0.250  1.0
  Fe  Fe12  1  0.500  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.144  0.953  0.618  1.0
  O  O15  1  0.047  0.856  0.882  1.0
  O  O16  1  0.856  0.047  0.382  1.0
  O  O17  1  0.953  0.144  0.118  1.0
  O  O18  1  0.326  0.650  0.568  1.0
  O  O19  1  0.350  0.674  0.932  1.0
  O  O20  1  0.674  0.350  0.432  1.0
  O  O21  1  0.650  0.326  0.068  1.0
  O  O22  1  0.104  0.791  0.389  1.0
  O  O23  1  0.209  0.896  0.111  1.0
  O  O24  1  0.896  0.209  0.611  1.0
  O  O25  1  0.791  0.104  0.889  1.0
  O  O26  1  0.977  0.600  0.662  1.0
  O  O27  1  0.400  0.023  0.838  1.0
  O  O28  1  0.023  0.400  0.338  1.0
  O  O29  1  0.600  0.977  0.162  1.0
  O  O30  1  0.777  0.895  0.709  1.0
  O  O31  1  0.105  0.223  0.791  1.0
  O  O32  1  0.223  0.105  0.291  1.0
  O  O33  1  0.895  0.777  0.209  1.0
  O  O34  1  0.637  0.643  0.583  1.0
  O  O35  1  0.357  0.363  0.917  1.0
  O  O36  1  0.363  0.357  0.417  1.0
  O  O37  1  0.643  0.637  0.083  1.0
  O  O38  1  0.684  0.544  0.860  1.0
  O  O39  1  0.456  0.316  0.640  1.0
  O  O40  1  0.316  0.456  0.140  1.0
  O  O41  1  0.544  0.684  0.360  1.0
[/CIF]
.
The compound described by BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NbO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Nb(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-57°. In the second Nb site, Nb(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form NbO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Nb(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Nb(2)O4 tetrahedra and corners with four equivalent Nb(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O4 tetrahedra and corners with four equivalent Nb(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one Nb(1), and one Fe(2) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Fe(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the fifth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb4(FeO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.213
_cell_length_b   8.213
_cell_length_c   10.959
_cell_angle_alpha   82.889
_cell_angle_beta   82.889
_cell_angle_gamma   88.429
_symmetry_Int_Tables_number   1
_cell_volume   727.875
_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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Nb  Nb2  1  0.127  0.753  0.555  1.0
  Nb  Nb3  1  0.247  0.873  0.945  1.0
  Nb  Nb4  1  0.873  0.247  0.445  1.0
  Nb  Nb5  1  0.753  0.127  0.055  1.0
  Nb  Nb6  1  0.755  0.669  0.710  1.0
  Nb  Nb7  1  0.331  0.245  0.790  1.0
  Nb  Nb8  1  0.245  0.331  0.290  1.0
  Nb  Nb9  1  0.669  0.755  0.210  1.0
  Fe  Fe10  1  0.951  0.049  0.750  1.0
  Fe  Fe11  1  0.049  0.951  0.250  1.0
  Fe  Fe12  1  0.500  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.144  0.953  0.618  1.0
  O  O15  1  0.047  0.856  0.882  1.0
  O  O16  1  0.856  0.047  0.382  1.0
  O  O17  1  0.953  0.144  0.118  1.0
  O  O18  1  0.326  0.650  0.568  1.0
  O  O19  1  0.350  0.674  0.932  1.0
  O  O20  1  0.674  0.350  0.432  1.0
  O  O21  1  0.650  0.326  0.068  1.0
  O  O22  1  0.104  0.791  0.389  1.0
  O  O23  1  0.209  0.896  0.111  1.0
  O  O24  1  0.896  0.209  0.611  1.0
  O  O25  1  0.791  0.104  0.889  1.0
  O  O26  1  0.977  0.600  0.662  1.0
  O  O27  1  0.400  0.023  0.838  1.0
  O  O28  1  0.023  0.400  0.338  1.0
  O  O29  1  0.600  0.977  0.162  1.0
  O  O30  1  0.777  0.895  0.709  1.0
  O  O31  1  0.105  0.223  0.791  1.0
  O  O32  1  0.223  0.105  0.291  1.0
  O  O33  1  0.895  0.777  0.209  1.0
  O  O34  1  0.637  0.643  0.583  1.0
  O  O35  1  0.357  0.363  0.917  1.0
  O  O36  1  0.363  0.357  0.417  1.0
  O  O37  1  0.643  0.637  0.083  1.0
  O  O38  1  0.684  0.544  0.860  1.0
  O  O39  1  0.456  0.316  0.640  1.0
  O  O40  1  0.316  0.456  0.140  1.0
  O  O41  1  0.544  0.684  0.360  1.0
[/CIF]
.