The material described by Nb3Fe(BiO3)6 crystallizes in the triclinic P1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(12), one O(16), one O(17), one O(5), and one O(7) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. In the second Nb site, Nb(2) is bonded to one O(10), one O(13), one O(16), one O(17), one O(6), and one O(7) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(18), one O(6), one O(8), and one O(9) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(18), one O(5), one O(8), and one O(9) atom. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(2), one O(3), and one O(4) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), and one O(4) atom. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), and one O(4) atom. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(2), one O(3), and one O(4) atom. In the fifth Bi site, Bi(5) is bonded in a 8-coordinate geometry to one O(10), one O(15), one O(16), one O(17), one O(18), one O(5), one O(6), and one O(9) atom. In the sixth Bi site, Bi(6) is bonded in a 8-coordinate geometry to one O(15), one O(16), one O(17), one O(18), one O(5), one O(6), one O(7), and one O(8) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Nb(1), one Fe(1), one Bi(5), and one Bi(6) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Nb(2), one Nb(3), one Bi(5), and one Bi(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), and one Bi(6) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(3), one Fe(1), and one Bi(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Nb(3), one Fe(1), and one Bi(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), and one Bi(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(1), one Bi(1), and one Bi(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Nb(1), one Bi(2), and one Bi(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Nb(2), one Bi(2), and one Bi(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Nb(3), one Bi(1), and one Bi(4) atom. In the fifteenth O site, O(15) is bonded to one Nb(3), one Fe(1), one Bi(5), and one Bi(6) atom to form distorted edge-sharing ONbFeBi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), one Bi(5), and one Bi(6) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), one Bi(5), and one Bi(6) atom. In the eighteenth O site, O(18) is bonded to one Nb(3), one Fe(1), one Bi(5), and one Bi(6) atom to form distorted edge-sharing ONbFeBi2 tetrahedra. is represented by the CIF file [CIF]
data_Nb3Fe(BiO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.550
_cell_length_c   13.239
_cell_angle_alpha   90.403
_cell_angle_beta   101.628
_cell_angle_gamma   90.117
_symmetry_Int_Tables_number   1
_cell_volume   395.318
_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  0.165  0.300  0.826  1.0
  Nb  Nb1  1  0.662  0.801  0.826  1.0
  Nb  Nb2  1  0.840  0.812  0.178  1.0
  Fe  Fe3  1  0.331  0.308  0.177  1.0
  Bi  Bi4  1  0.993  0.254  0.397  1.0
  Bi  Bi5  1  0.575  0.251  0.594  1.0
  Bi  Bi6  1  0.022  0.764  0.595  1.0
  Bi  Bi7  1  0.431  0.732  0.397  1.0
  Bi  Bi8  1  0.745  0.253  0.015  1.0
  Bi  Bi9  1  0.265  0.749  0.014  1.0
  O  O10  1  0.242  0.523  0.502  1.0
  O  O11  1  0.742  0.524  0.497  1.0
  O  O12  1  0.759  0.020  0.497  1.0
  O  O13  1  0.258  0.020  0.501  1.0
  O  O14  1  0.330  0.349  0.998  1.0
  O  O15  1  0.667  0.848  0.998  1.0
  O  O16  1  0.358  0.627  0.825  1.0
  O  O17  1  0.528  0.631  0.168  1.0
  O  O18  1  0.645  0.129  0.168  1.0
  O  O19  1  0.467  0.126  0.825  1.0
  O  O20  1  0.335  0.335  0.321  1.0
  O  O21  1  0.027  0.317  0.684  1.0
  O  O22  1  0.656  0.819  0.684  1.0
  O  O23  1  0.970  0.813  0.319  1.0
  O  O24  1  0.025  0.542  0.130  1.0
  O  O25  1  0.896  0.541  0.867  1.0
  O  O26  1  0.972  0.039  0.867  1.0
  O  O27  1  0.096  0.034  0.129  1.0
[/CIF]
.
The material described by Nb3Fe(BiO3)6 crystallizes in the triclinic P1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(12), one O(16), one O(17), one O(5), and one O(7) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. In the second Nb site, Nb(2) is bonded to one O(10), one O(13), one O(16), one O(17), one O(6), and one O(7) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(18), one O(6), one O(8), and one O(9) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(18), one O(5), one O(8), and one O(9) atom. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(2), one O(3), and one O(4) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), and one O(4) atom. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), and one O(4) atom. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(2), one O(3), and one O(4) atom. In the fifth Bi site, Bi(5) is bonded in a 8-coordinate geometry to one O(10), one O(15), one O(16), one O(17), one O(18), one O(5), one O(6), and one O(9) atom. In the sixth Bi site, Bi(6) is bonded in a 8-coordinate geometry to one O(15), one O(16), one O(17), one O(18), one O(5), one O(6), one O(7), and one O(8) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded to one Bi(1), one Bi(2), one Bi(3), and one Bi(4) atom to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Nb(1), one Fe(1), one Bi(5), and one Bi(6) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Nb(2), one Nb(3), one Bi(5), and one Bi(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), and one Bi(6) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(3), one Fe(1), and one Bi(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Nb(3), one Fe(1), and one Bi(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), and one Bi(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(1), one Bi(1), and one Bi(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Nb(1), one Bi(2), and one Bi(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Nb(2), one Bi(2), and one Bi(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Nb(3), one Bi(1), and one Bi(4) atom. In the fifteenth O site, O(15) is bonded to one Nb(3), one Fe(1), one Bi(5), and one Bi(6) atom to form distorted edge-sharing ONbFeBi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), one Bi(5), and one Bi(6) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Nb(2), one Bi(5), and one Bi(6) atom. In the eighteenth O site, O(18) is bonded to one Nb(3), one Fe(1), one Bi(5), and one Bi(6) atom to form distorted edge-sharing ONbFeBi2 tetrahedra. is represented by the CIF file [CIF]
data_Nb3Fe(BiO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.550
_cell_length_c   13.239
_cell_angle_alpha   90.403
_cell_angle_beta   101.628
_cell_angle_gamma   90.117
_symmetry_Int_Tables_number   1
_cell_volume   395.318
_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  0.165  0.300  0.826  1.0
  Nb  Nb1  1  0.662  0.801  0.826  1.0
  Nb  Nb2  1  0.840  0.812  0.178  1.0
  Fe  Fe3  1  0.331  0.308  0.177  1.0
  Bi  Bi4  1  0.993  0.254  0.397  1.0
  Bi  Bi5  1  0.575  0.251  0.594  1.0
  Bi  Bi6  1  0.022  0.764  0.595  1.0
  Bi  Bi7  1  0.431  0.732  0.397  1.0
  Bi  Bi8  1  0.745  0.253  0.015  1.0
  Bi  Bi9  1  0.265  0.749  0.014  1.0
  O  O10  1  0.242  0.523  0.502  1.0
  O  O11  1  0.742  0.524  0.497  1.0
  O  O12  1  0.759  0.020  0.497  1.0
  O  O13  1  0.258  0.020  0.501  1.0
  O  O14  1  0.330  0.349  0.998  1.0
  O  O15  1  0.667  0.848  0.998  1.0
  O  O16  1  0.358  0.627  0.825  1.0
  O  O17  1  0.528  0.631  0.168  1.0
  O  O18  1  0.645  0.129  0.168  1.0
  O  O19  1  0.467  0.126  0.825  1.0
  O  O20  1  0.335  0.335  0.321  1.0
  O  O21  1  0.027  0.317  0.684  1.0
  O  O22  1  0.656  0.819  0.684  1.0
  O  O23  1  0.970  0.813  0.319  1.0
  O  O24  1  0.025  0.542  0.130  1.0
  O  O25  1  0.896  0.541  0.867  1.0
  O  O26  1  0.972  0.039  0.867  1.0
  O  O27  1  0.096  0.034  0.129  1.0
[/CIF]
.