The structure described by Ba3Nb2(OF3)4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent F(2), and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to two equivalent O(1), one F(2), one F(4), one F(6), three equivalent F(1), and three equivalent F(5) atoms. Nb(1) is bonded in a pentagonal bipyramidal geometry to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ba(1) and one O(2) atom. There are six inequivalent F sites. In the first F site, F(6) is bonded in a water-like geometry to one Ba(2) and one Nb(1) atom. In the second F site, F(1) is bonded in a 4-coordinate geometry to three equivalent Ba(2) and one Nb(1) atom. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Nb(1) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Nb(1) atom. In the fifth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Ba(2) and one Nb(1) atom. In the sixth F site, F(5) is bonded in a 4-coordinate geometry to three equivalent Ba(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba3Nb2(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.929
_cell_length_b   11.929
_cell_length_c   7.969
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.488
_symmetry_Int_Tables_number   1
_cell_volume   706.162
_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  0.900  0.900  0.504  1.0
  Ba  Ba1  1  0.100  0.100  0.004  1.0
  Ba  Ba2  1  0.877  0.493  0.288  1.0
  Ba  Ba3  1  0.493  0.877  0.288  1.0
  Ba  Ba4  1  0.123  0.507  0.788  1.0
  Ba  Ba5  1  0.507  0.123  0.788  1.0
  Nb  Nb6  1  0.080  0.362  0.293  1.0
  Nb  Nb7  1  0.362  0.080  0.293  1.0
  Nb  Nb8  1  0.920  0.638  0.793  1.0
  Nb  Nb9  1  0.638  0.920  0.793  1.0
  O  O10  1  0.850  0.227  0.286  1.0
  O  O11  1  0.227  0.850  0.286  1.0
  O  O12  1  0.150  0.773  0.786  1.0
  O  O13  1  0.773  0.150  0.786  1.0
  O  O14  1  0.735  0.735  0.124  1.0
  O  O15  1  0.265  0.265  0.624  1.0
  O  O16  1  0.530  0.530  0.991  1.0
  O  O17  1  0.470  0.470  0.491  1.0
  F  F18  1  0.147  0.552  0.139  1.0
  F  F19  1  0.552  0.147  0.139  1.0
  F  F20  1  0.853  0.448  0.639  1.0
  F  F21  1  0.448  0.853  0.639  1.0
  F  F22  1  0.102  0.323  0.046  1.0
  F  F23  1  0.323  0.102  0.046  1.0
  F  F24  1  0.898  0.677  0.546  1.0
  F  F25  1  0.677  0.898  0.546  1.0
  F  F26  1  0.026  0.149  0.289  1.0
  F  F27  1  0.149  0.026  0.289  1.0
  F  F28  1  0.974  0.851  0.789  1.0
  F  F29  1  0.851  0.974  0.789  1.0
  F  F30  1  0.086  0.312  0.535  1.0
  F  F31  1  0.312  0.086  0.535  1.0
  F  F32  1  0.914  0.688  0.035  1.0
  F  F33  1  0.688  0.914  0.035  1.0
  F  F34  1  0.141  0.551  0.442  1.0
  F  F35  1  0.551  0.141  0.442  1.0
  F  F36  1  0.859  0.449  0.942  1.0
  F  F37  1  0.449  0.859  0.942  1.0
  F  F38  1  0.362  0.565  0.296  1.0
  F  F39  1  0.565  0.362  0.296  1.0
  F  F40  1  0.638  0.435  0.796  1.0
  F  F41  1  0.435  0.638  0.796  1.0
[/CIF]
.
The structure described by Ba3Nb2(OF3)4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent F(2), and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to two equivalent O(1), one F(2), one F(4), one F(6), three equivalent F(1), and three equivalent F(5) atoms. Nb(1) is bonded in a pentagonal bipyramidal geometry to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ba(1) and one O(2) atom. There are six inequivalent F sites. In the first F site, F(6) is bonded in a water-like geometry to one Ba(2) and one Nb(1) atom. In the second F site, F(1) is bonded in a 4-coordinate geometry to three equivalent Ba(2) and one Nb(1) atom. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Nb(1) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Nb(1) atom. In the fifth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Ba(2) and one Nb(1) atom. In the sixth F site, F(5) is bonded in a 4-coordinate geometry to three equivalent Ba(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba3Nb2(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.929
_cell_length_b   11.929
_cell_length_c   7.969
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.488
_symmetry_Int_Tables_number   1
_cell_volume   706.162
_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  0.900  0.900  0.504  1.0
  Ba  Ba1  1  0.100  0.100  0.004  1.0
  Ba  Ba2  1  0.877  0.493  0.288  1.0
  Ba  Ba3  1  0.493  0.877  0.288  1.0
  Ba  Ba4  1  0.123  0.507  0.788  1.0
  Ba  Ba5  1  0.507  0.123  0.788  1.0
  Nb  Nb6  1  0.080  0.362  0.293  1.0
  Nb  Nb7  1  0.362  0.080  0.293  1.0
  Nb  Nb8  1  0.920  0.638  0.793  1.0
  Nb  Nb9  1  0.638  0.920  0.793  1.0
  O  O10  1  0.850  0.227  0.286  1.0
  O  O11  1  0.227  0.850  0.286  1.0
  O  O12  1  0.150  0.773  0.786  1.0
  O  O13  1  0.773  0.150  0.786  1.0
  O  O14  1  0.735  0.735  0.124  1.0
  O  O15  1  0.265  0.265  0.624  1.0
  O  O16  1  0.530  0.530  0.991  1.0
  O  O17  1  0.470  0.470  0.491  1.0
  F  F18  1  0.147  0.552  0.139  1.0
  F  F19  1  0.552  0.147  0.139  1.0
  F  F20  1  0.853  0.448  0.639  1.0
  F  F21  1  0.448  0.853  0.639  1.0
  F  F22  1  0.102  0.323  0.046  1.0
  F  F23  1  0.323  0.102  0.046  1.0
  F  F24  1  0.898  0.677  0.546  1.0
  F  F25  1  0.677  0.898  0.546  1.0
  F  F26  1  0.026  0.149  0.289  1.0
  F  F27  1  0.149  0.026  0.289  1.0
  F  F28  1  0.974  0.851  0.789  1.0
  F  F29  1  0.851  0.974  0.789  1.0
  F  F30  1  0.086  0.312  0.535  1.0
  F  F31  1  0.312  0.086  0.535  1.0
  F  F32  1  0.914  0.688  0.035  1.0
  F  F33  1  0.688  0.914  0.035  1.0
  F  F34  1  0.141  0.551  0.442  1.0
  F  F35  1  0.551  0.141  0.442  1.0
  F  F36  1  0.859  0.449  0.942  1.0
  F  F37  1  0.449  0.859  0.942  1.0
  F  F38  1  0.362  0.565  0.296  1.0
  F  F39  1  0.565  0.362  0.296  1.0
  F  F40  1  0.638  0.435  0.796  1.0
  F  F41  1  0.435  0.638  0.796  1.0
[/CIF]
.