The compound described by Ba6Nb3HO14 crystallizes in the orthorhombic Pmn2_1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form distorted BaO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with three equivalent Nb(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one O(10), one O(6), one O(9), two equivalent O(3), and two equivalent O(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(10), one O(4), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Ba(3)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Nb site, Nb(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ba(3)O6 octahedra and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the third Nb site, Nb(3) is bonded to one O(8), one O(9), and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with three equivalent Ba(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. H(1) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Nb(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(6), two equivalent Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(2), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(5), one Ba(6), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), two equivalent Ba(6), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one H(1) atom. is represented by the CIF card [CIF]
data_Ba6Nb3HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.149
_cell_length_b   10.676
_cell_length_c   12.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   837.465
_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  0.000  0.500  0.495  1.0
  Ba  Ba1  1  0.500  1.000  0.505  1.0
  Ba  Ba2  1  0.000  0.176  0.643  1.0
  Ba  Ba3  1  0.500  0.676  0.357  1.0
  Ba  Ba4  1  0.000  0.459  0.835  1.0
  Ba  Ba5  1  0.500  0.959  0.165  1.0
  Ba  Ba6  1  0.000  0.178  0.328  1.0
  Ba  Ba7  1  0.500  0.678  0.672  1.0
  Ba  Ba8  1  0.500  0.058  0.832  1.0
  Ba  Ba9  1  0.000  0.558  0.168  1.0
  Ba  Ba10  1  0.000  0.834  0.913  1.0
  Ba  Ba11  1  0.500  0.334  0.087  1.0
  Nb  Nb12  1  0.000  0.838  0.641  1.0
  Nb  Nb13  1  0.500  0.338  0.359  1.0
  Nb  Nb14  1  0.000  0.846  0.403  1.0
  Nb  Nb15  1  0.500  0.346  0.597  1.0
  Nb  Nb16  1  0.500  0.655  0.007  1.0
  Nb  Nb17  1  0.000  0.155  0.993  1.0
  H  H18  1  0.500  0.337  0.824  1.0
  H  H19  1  0.000  0.837  0.176  1.0
  O  O20  1  0.759  0.920  0.332  1.0
  O  O21  1  0.241  0.920  0.332  1.0
  O  O22  1  0.741  0.420  0.668  1.0
  O  O23  1  0.259  0.420  0.668  1.0
  O  O24  1  0.774  0.768  0.527  1.0
  O  O25  1  0.226  0.768  0.527  1.0
  O  O26  1  0.726  0.268  0.473  1.0
  O  O27  1  0.274  0.268  0.473  1.0
  O  O28  1  0.771  0.927  0.712  1.0
  O  O29  1  0.229  0.927  0.712  1.0
  O  O30  1  0.729  0.427  0.288  1.0
  O  O31  1  0.271  0.427  0.288  1.0
  O  O32  1  0.000  0.689  0.728  1.0
  O  O33  1  0.500  0.189  0.272  1.0
  O  O34  1  0.000  0.987  0.516  1.0
  O  O35  1  0.500  0.487  0.484  1.0
  O  O36  1  0.000  0.679  0.347  1.0
  O  O37  1  0.500  0.179  0.653  1.0
  O  O38  1  0.257  0.550  0.993  1.0
  O  O39  1  0.743  0.550  0.993  1.0
  O  O40  1  0.243  0.050  0.007  1.0
  O  O41  1  0.757  0.050  0.007  1.0
  O  O42  1  0.000  0.210  0.853  1.0
  O  O43  1  0.500  0.710  0.147  1.0
  O  O44  1  0.500  0.781  0.904  1.0
  O  O45  1  0.000  0.281  0.096  1.0
  O  O46  1  0.500  0.303  0.896  1.0
  O  O47  1  0.000  0.803  0.104  1.0
[/CIF]
.
The compound described by Ba6Nb3HO14 crystallizes in the orthorhombic Pmn2_1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form distorted BaO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with three equivalent Nb(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one O(10), one O(6), one O(9), two equivalent O(3), and two equivalent O(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(10), one O(4), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Ba(3)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Nb site, Nb(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ba(3)O6 octahedra and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the third Nb site, Nb(3) is bonded to one O(8), one O(9), and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with three equivalent Ba(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. H(1) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Nb(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(6), two equivalent Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(2), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(5), one Ba(6), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), two equivalent Ba(6), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one H(1) atom. is represented by the CIF card [CIF]
data_Ba6Nb3HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.149
_cell_length_b   10.676
_cell_length_c   12.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   837.465
_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  0.000  0.500  0.495  1.0
  Ba  Ba1  1  0.500  1.000  0.505  1.0
  Ba  Ba2  1  0.000  0.176  0.643  1.0
  Ba  Ba3  1  0.500  0.676  0.357  1.0
  Ba  Ba4  1  0.000  0.459  0.835  1.0
  Ba  Ba5  1  0.500  0.959  0.165  1.0
  Ba  Ba6  1  0.000  0.178  0.328  1.0
  Ba  Ba7  1  0.500  0.678  0.672  1.0
  Ba  Ba8  1  0.500  0.058  0.832  1.0
  Ba  Ba9  1  0.000  0.558  0.168  1.0
  Ba  Ba10  1  0.000  0.834  0.913  1.0
  Ba  Ba11  1  0.500  0.334  0.087  1.0
  Nb  Nb12  1  0.000  0.838  0.641  1.0
  Nb  Nb13  1  0.500  0.338  0.359  1.0
  Nb  Nb14  1  0.000  0.846  0.403  1.0
  Nb  Nb15  1  0.500  0.346  0.597  1.0
  Nb  Nb16  1  0.500  0.655  0.007  1.0
  Nb  Nb17  1  0.000  0.155  0.993  1.0
  H  H18  1  0.500  0.337  0.824  1.0
  H  H19  1  0.000  0.837  0.176  1.0
  O  O20  1  0.759  0.920  0.332  1.0
  O  O21  1  0.241  0.920  0.332  1.0
  O  O22  1  0.741  0.420  0.668  1.0
  O  O23  1  0.259  0.420  0.668  1.0
  O  O24  1  0.774  0.768  0.527  1.0
  O  O25  1  0.226  0.768  0.527  1.0
  O  O26  1  0.726  0.268  0.473  1.0
  O  O27  1  0.274  0.268  0.473  1.0
  O  O28  1  0.771  0.927  0.712  1.0
  O  O29  1  0.229  0.927  0.712  1.0
  O  O30  1  0.729  0.427  0.288  1.0
  O  O31  1  0.271  0.427  0.288  1.0
  O  O32  1  0.000  0.689  0.728  1.0
  O  O33  1  0.500  0.189  0.272  1.0
  O  O34  1  0.000  0.987  0.516  1.0
  O  O35  1  0.500  0.487  0.484  1.0
  O  O36  1  0.000  0.679  0.347  1.0
  O  O37  1  0.500  0.179  0.653  1.0
  O  O38  1  0.257  0.550  0.993  1.0
  O  O39  1  0.743  0.550  0.993  1.0
  O  O40  1  0.243  0.050  0.007  1.0
  O  O41  1  0.757  0.050  0.007  1.0
  O  O42  1  0.000  0.210  0.853  1.0
  O  O43  1  0.500  0.710  0.147  1.0
  O  O44  1  0.500  0.781  0.904  1.0
  O  O45  1  0.000  0.281  0.096  1.0
  O  O46  1  0.500  0.303  0.896  1.0
  O  O47  1  0.000  0.803  0.104  1.0
[/CIF]
.