The material structure described by Nb3Fe3Zn(O6F)2 crystallizes in the triclinic P1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted octahedral geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form distorted NbO6 octahedra that share corners with four equivalent Fe(1)O4F trigonal bipyramids and edges with two equivalent Zn(1)O4F square pyramids. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(7), one O(8), and one F(2) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(2), one O(6), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share corners with four equivalent Nb(2)O6 octahedra and corners with two equivalent Zn(1)O4F square pyramids. The corner-sharing octahedral tilt angles range from 41-64°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(5), one O(8), and one F(1) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(9), and one F(1) atom. Zn(1) is bonded to one O(10), one O(4), one O(6), one O(9), and one F(1) atom to form ZnO4F square pyramids that share corners with two equivalent Fe(1)O4F trigonal bipyramids and edges with two equivalent Nb(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Nb(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one Nb(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(1), and one Zn(1) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Nb(1) and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(3), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(3), and one Zn(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(1), and one Zn(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Nb(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Nb(2), one Nb(3), and one Fe(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Zn(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Nb(3) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3ZnFe3(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.727
_cell_length_b   5.166
_cell_length_c   11.032
_cell_angle_alpha   92.788
_cell_angle_beta   90.315
_cell_angle_gamma   90.615
_symmetry_Int_Tables_number   1
_cell_volume   269.063
_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
  Nb  Nb0  1  0.509  0.715  0.839  1.0
  Nb  Nb1  1  0.511  0.770  0.338  1.0
  Nb  Nb2  1  0.081  0.809  0.620  1.0
  Zn  Zn3  1  0.498  0.251  0.180  1.0
  Fe  Fe4  1  0.019  0.267  0.401  1.0
  Fe  Fe5  1  0.038  0.240  0.883  1.0
  Fe  Fe6  1  0.034  0.782  0.093  1.0
  O  O7  1  0.763  0.929  0.934  1.0
  O  O8  1  0.766  0.965  0.442  1.0
  O  O9  1  0.712  0.798  0.674  1.0
  O  O10  1  0.724  0.913  0.185  1.0
  O  O11  1  0.706  0.404  0.840  1.0
  O  O12  1  0.729  0.448  0.317  1.0
  O  O13  1  0.219  0.536  0.703  1.0
  O  O14  1  0.233  0.012  0.774  1.0
  O  O15  1  0.268  0.580  0.192  1.0
  O  O16  1  0.256  0.066  0.299  1.0
  O  O17  1  0.211  0.582  0.948  1.0
  O  O18  1  0.221  0.625  0.457  1.0
  F  F19  1  0.226  0.104  0.038  1.0
  F  F20  1  0.226  0.146  0.547  1.0
[/CIF]
.
The material structure described by Nb3Fe3Zn(O6F)2 crystallizes in the triclinic P1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted octahedral geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form distorted NbO6 octahedra that share corners with four equivalent Fe(1)O4F trigonal bipyramids and edges with two equivalent Zn(1)O4F square pyramids. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(7), one O(8), and one F(2) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(2), one O(6), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share corners with four equivalent Nb(2)O6 octahedra and corners with two equivalent Zn(1)O4F square pyramids. The corner-sharing octahedral tilt angles range from 41-64°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(5), one O(8), and one F(1) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(9), and one F(1) atom. Zn(1) is bonded to one O(10), one O(4), one O(6), one O(9), and one F(1) atom to form ZnO4F square pyramids that share corners with two equivalent Fe(1)O4F trigonal bipyramids and edges with two equivalent Nb(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Nb(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one Nb(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(1), and one Zn(1) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Nb(1) and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(3), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(3), and one Zn(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Nb(2), one Fe(1), and one Zn(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Nb(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Nb(2), one Nb(3), and one Fe(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Zn(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Nb(3) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3ZnFe3(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.727
_cell_length_b   5.166
_cell_length_c   11.032
_cell_angle_alpha   92.788
_cell_angle_beta   90.315
_cell_angle_gamma   90.615
_symmetry_Int_Tables_number   1
_cell_volume   269.063
_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
  Nb  Nb0  1  0.509  0.715  0.839  1.0
  Nb  Nb1  1  0.511  0.770  0.338  1.0
  Nb  Nb2  1  0.081  0.809  0.620  1.0
  Zn  Zn3  1  0.498  0.251  0.180  1.0
  Fe  Fe4  1  0.019  0.267  0.401  1.0
  Fe  Fe5  1  0.038  0.240  0.883  1.0
  Fe  Fe6  1  0.034  0.782  0.093  1.0
  O  O7  1  0.763  0.929  0.934  1.0
  O  O8  1  0.766  0.965  0.442  1.0
  O  O9  1  0.712  0.798  0.674  1.0
  O  O10  1  0.724  0.913  0.185  1.0
  O  O11  1  0.706  0.404  0.840  1.0
  O  O12  1  0.729  0.448  0.317  1.0
  O  O13  1  0.219  0.536  0.703  1.0
  O  O14  1  0.233  0.012  0.774  1.0
  O  O15  1  0.268  0.580  0.192  1.0
  O  O16  1  0.256  0.066  0.299  1.0
  O  O17  1  0.211  0.582  0.948  1.0
  O  O18  1  0.221  0.625  0.457  1.0
  F  F19  1  0.226  0.104  0.038  1.0
  F  F20  1  0.226  0.146  0.547  1.0
[/CIF]
.