The compound described by BaNb4(FeO7)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. 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 corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Nb(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Nb(2) and one Fe(1) atom. is represented by the CIF card [CIF]
data_BaNb4(FeO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   6.824
_cell_length_c   9.110
_cell_angle_alpha   108.997
_cell_angle_beta   99.642
_cell_angle_gamma   97.936
_symmetry_Int_Tables_number   1
_cell_volume   373.132
_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
  Ba  Ba0  1  0.000  1.000  1.000  1.0
  Fe  Fe1  1  0.303  0.640  0.783  1.0
  Fe  Fe2  1  0.697  0.360  0.217  1.0
  Nb  Nb3  1  0.296  0.497  0.355  1.0
  Nb  Nb4  1  0.704  0.503  0.645  1.0
  Nb  Nb5  1  0.466  0.167  0.801  1.0
  Nb  Nb6  1  0.534  0.833  0.199  1.0
  O  O7  1  0.327  0.474  0.559  1.0
  O  O8  1  0.673  0.526  0.441  1.0
  O  O9  1  0.011  0.422  0.264  1.0
  O  O10  1  0.989  0.578  0.736  1.0
  O  O11  1  0.372  0.282  0.196  1.0
  O  O12  1  0.628  0.718  0.804  1.0
  O  O13  1  0.380  0.782  0.353  1.0
  O  O14  1  0.620  0.218  0.647  1.0
  O  O15  1  0.273  0.914  0.749  1.0
  O  O16  1  0.727  0.086  0.251  1.0
  O  O17  1  0.329  0.796  0.018  1.0
  O  O18  1  0.671  0.204  0.982  1.0
  O  O19  1  0.314  0.376  0.841  1.0
  O  O20  1  0.686  0.624  0.159  1.0
[/CIF]
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The compound described by BaNb4(FeO7)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. 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 corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Nb(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Nb(2) and one Fe(1) atom. is represented by the CIF card [CIF]
data_BaNb4(FeO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   6.824
_cell_length_c   9.110
_cell_angle_alpha   108.997
_cell_angle_beta   99.642
_cell_angle_gamma   97.936
_symmetry_Int_Tables_number   1
_cell_volume   373.132
_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
  Ba  Ba0  1  0.000  1.000  1.000  1.0
  Fe  Fe1  1  0.303  0.640  0.783  1.0
  Fe  Fe2  1  0.697  0.360  0.217  1.0
  Nb  Nb3  1  0.296  0.497  0.355  1.0
  Nb  Nb4  1  0.704  0.503  0.645  1.0
  Nb  Nb5  1  0.466  0.167  0.801  1.0
  Nb  Nb6  1  0.534  0.833  0.199  1.0
  O  O7  1  0.327  0.474  0.559  1.0
  O  O8  1  0.673  0.526  0.441  1.0
  O  O9  1  0.011  0.422  0.264  1.0
  O  O10  1  0.989  0.578  0.736  1.0
  O  O11  1  0.372  0.282  0.196  1.0
  O  O12  1  0.628  0.718  0.804  1.0
  O  O13  1  0.380  0.782  0.353  1.0
  O  O14  1  0.620  0.218  0.647  1.0
  O  O15  1  0.273  0.914  0.749  1.0
  O  O16  1  0.727  0.086  0.251  1.0
  O  O17  1  0.329  0.796  0.018  1.0
  O  O18  1  0.671  0.204  0.982  1.0
  O  O19  1  0.314  0.376  0.841  1.0
  O  O20  1  0.686  0.624  0.159  1.0
[/CIF]
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