The material described by Ba5Nb5O14 crystallizes in the monoclinic P2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(3), two equivalent O(2), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nb(3)O6 octahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with two equivalent Nb(2)O5 square pyramids. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O5 square pyramids. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O5 square pyramids, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Nb site, Nb(2) is bonded to one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form NbO5 square pyramids that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Nb site, Nb(3) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Nb(2)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Nb(2) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Nb(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(3), one Nb(2), and one Nb(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Nb5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.141
_cell_length_b   9.298
_cell_length_c   9.315
_cell_angle_alpha   89.867
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.640
_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  0.500  0.901  0.299  1.0
  Ba  Ba1  1  0.500  0.099  0.701  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Ba  Ba3  1  0.500  0.699  0.900  1.0
  Ba  Ba4  1  0.500  0.301  0.100  1.0
  Nb  Nb5  1  0.000  0.800  0.600  1.0
  Nb  Nb6  1  0.000  0.601  0.202  1.0
  Nb  Nb7  1  0.000  0.000  0.000  1.0
  Nb  Nb8  1  0.000  0.200  0.400  1.0
  Nb  Nb9  1  0.000  0.399  0.798  1.0
  O  O10  1  0.500  0.598  0.196  1.0
  O  O11  1  0.500  0.800  0.600  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.500  0.402  0.804  1.0
  O  O14  1  0.500  0.200  0.400  1.0
  O  O15  1  0.000  0.600  0.703  1.0
  O  O16  1  0.000  0.700  0.402  1.0
  O  O17  1  0.000  0.797  0.098  1.0
  O  O18  1  0.000  0.096  0.201  1.0
  O  O19  1  0.000  0.904  0.799  1.0
  O  O20  1  0.000  0.000  0.500  1.0
  O  O21  1  0.000  0.203  0.902  1.0
  O  O22  1  0.000  0.400  0.297  1.0
  O  O23  1  0.000  0.300  0.598  1.0
[/CIF]
.
The material described by Ba5Nb5O14 crystallizes in the monoclinic P2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(3), two equivalent O(2), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nb(3)O6 octahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with two equivalent Nb(2)O5 square pyramids. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O5 square pyramids. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O5 square pyramids, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Nb site, Nb(2) is bonded to one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form NbO5 square pyramids that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Nb site, Nb(3) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Nb(2)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Nb(2) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Nb(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(3), one Nb(2), and one Nb(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Nb5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.141
_cell_length_b   9.298
_cell_length_c   9.315
_cell_angle_alpha   89.867
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.640
_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  0.500  0.901  0.299  1.0
  Ba  Ba1  1  0.500  0.099  0.701  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Ba  Ba3  1  0.500  0.699  0.900  1.0
  Ba  Ba4  1  0.500  0.301  0.100  1.0
  Nb  Nb5  1  0.000  0.800  0.600  1.0
  Nb  Nb6  1  0.000  0.601  0.202  1.0
  Nb  Nb7  1  0.000  0.000  0.000  1.0
  Nb  Nb8  1  0.000  0.200  0.400  1.0
  Nb  Nb9  1  0.000  0.399  0.798  1.0
  O  O10  1  0.500  0.598  0.196  1.0
  O  O11  1  0.500  0.800  0.600  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.500  0.402  0.804  1.0
  O  O14  1  0.500  0.200  0.400  1.0
  O  O15  1  0.000  0.600  0.703  1.0
  O  O16  1  0.000  0.700  0.402  1.0
  O  O17  1  0.000  0.797  0.098  1.0
  O  O18  1  0.000  0.096  0.201  1.0
  O  O19  1  0.000  0.904  0.799  1.0
  O  O20  1  0.000  0.000  0.500  1.0
  O  O21  1  0.000  0.203  0.902  1.0
  O  O22  1  0.000  0.400  0.297  1.0
  O  O23  1  0.000  0.300  0.598  1.0
[/CIF]
.