The compound described by Ba3ZrNb5O12 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(4) and eight equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Nb(4)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Nb(4)O6 octahedra, faces with two equivalent Nb(1)O5 square pyramids, and faces with two equivalent Nb(2)O5 square pyramids. Zr(1) is bonded to one O(3), one O(4), and four equivalent O(5) atoms to form ZrO6 octahedra that share corners with five equivalent Nb(4)O6 octahedra,  a cornercorner with one Nb(2)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2) and four equivalent O(1) atoms to form NbO5 square pyramids that share  a cornercorner with one Nb(4)O6 octahedra, corners with four equivalent Nb(2)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Nb site, Nb(2) is bonded to one O(3) and four equivalent O(1) atoms to form NbO5 square pyramids that share  a cornercorner with one Zr(1)O6 octahedra, corners with four equivalent Nb(1)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Nb site, Nb(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. In the fourth Nb site, Nb(4) is bonded to one O(2), one O(4), and four equivalent O(5) atoms to form NbO6 octahedra that share corners with five equivalent Zr(1)O6 octahedra,  a cornercorner with one Nb(1)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Zr(1), and one Nb(4) atom. In the second O site, O(6) is bonded in a square co-planar geometry to four equivalent Nb(3) atoms. In the third O site, O(1) is bonded to two equivalent Ba(2), one Nb(1), one Nb(2), and one Nb(3) atom to form a mixture of distorted edge and corner-sharing OBa2Nb3 trigonal bipyramids. In the fourth O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(2), one Nb(1), and one Nb(4) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2), one Zr(1), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Nb(4) atom. is represented by the CIF file [CIF]
data_Ba3ZrNb5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   5.987
_cell_length_c   16.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.644
_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  0.000  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.754  1.0
  Ba  Ba3  1  0.500  0.500  0.754  1.0
  Ba  Ba4  1  0.000  0.000  0.246  1.0
  Ba  Ba5  1  0.500  0.500  0.246  1.0
  Zr  Zr6  1  0.000  0.500  0.626  1.0
  Zr  Zr7  1  0.500  0.000  0.374  1.0
  Nb  Nb8  1  0.500  0.000  0.879  1.0
  Nb  Nb9  1  0.000  0.500  0.879  1.0
  Nb  Nb10  1  0.500  0.000  0.121  1.0
  Nb  Nb11  1  0.000  0.500  0.121  1.0
  Nb  Nb12  1  0.250  0.750  0.000  1.0
  Nb  Nb13  1  0.750  0.250  0.000  1.0
  Nb  Nb14  1  0.250  0.250  0.000  1.0
  Nb  Nb15  1  0.750  0.750  0.000  1.0
  Nb  Nb16  1  0.500  0.000  0.627  1.0
  Nb  Nb17  1  0.000  0.500  0.373  1.0
  O  O18  1  0.250  0.750  0.872  1.0
  O  O19  1  0.750  0.250  0.872  1.0
  O  O20  1  0.250  0.250  0.872  1.0
  O  O21  1  0.750  0.750  0.872  1.0
  O  O22  1  0.250  0.750  0.128  1.0
  O  O23  1  0.750  0.250  0.128  1.0
  O  O24  1  0.250  0.250  0.128  1.0
  O  O25  1  0.750  0.750  0.128  1.0
  O  O26  1  0.500  0.000  0.746  1.0
  O  O27  1  0.000  0.500  0.749  1.0
  O  O28  1  0.500  0.000  0.251  1.0
  O  O29  1  0.000  0.500  0.254  1.0
  O  O30  1  0.500  0.000  0.503  1.0
  O  O31  1  0.000  0.500  0.497  1.0
  O  O32  1  0.255  0.755  0.624  1.0
  O  O33  1  0.745  0.245  0.624  1.0
  O  O34  1  0.255  0.245  0.624  1.0
  O  O35  1  0.745  0.755  0.624  1.0
  O  O36  1  0.245  0.745  0.376  1.0
  O  O37  1  0.755  0.255  0.376  1.0
  O  O38  1  0.245  0.255  0.376  1.0
  O  O39  1  0.755  0.745  0.376  1.0
  O  O40  1  0.000  0.000  0.000  1.0
  O  O41  1  0.500  0.500  0.000  1.0
[/CIF]
.
The compound described by Ba3ZrNb5O12 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(4) and eight equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Nb(4)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Nb(4)O6 octahedra, faces with two equivalent Nb(1)O5 square pyramids, and faces with two equivalent Nb(2)O5 square pyramids. Zr(1) is bonded to one O(3), one O(4), and four equivalent O(5) atoms to form ZrO6 octahedra that share corners with five equivalent Nb(4)O6 octahedra,  a cornercorner with one Nb(2)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2) and four equivalent O(1) atoms to form NbO5 square pyramids that share  a cornercorner with one Nb(4)O6 octahedra, corners with four equivalent Nb(2)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Nb site, Nb(2) is bonded to one O(3) and four equivalent O(1) atoms to form NbO5 square pyramids that share  a cornercorner with one Zr(1)O6 octahedra, corners with four equivalent Nb(1)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Nb site, Nb(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. In the fourth Nb site, Nb(4) is bonded to one O(2), one O(4), and four equivalent O(5) atoms to form NbO6 octahedra that share corners with five equivalent Zr(1)O6 octahedra,  a cornercorner with one Nb(1)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Zr(1), and one Nb(4) atom. In the second O site, O(6) is bonded in a square co-planar geometry to four equivalent Nb(3) atoms. In the third O site, O(1) is bonded to two equivalent Ba(2), one Nb(1), one Nb(2), and one Nb(3) atom to form a mixture of distorted edge and corner-sharing OBa2Nb3 trigonal bipyramids. In the fourth O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(2), one Nb(1), and one Nb(4) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2), one Zr(1), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Nb(4) atom. is represented by the CIF file [CIF]
data_Ba3ZrNb5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   5.987
_cell_length_c   16.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.644
_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  0.000  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.754  1.0
  Ba  Ba3  1  0.500  0.500  0.754  1.0
  Ba  Ba4  1  0.000  0.000  0.246  1.0
  Ba  Ba5  1  0.500  0.500  0.246  1.0
  Zr  Zr6  1  0.000  0.500  0.626  1.0
  Zr  Zr7  1  0.500  0.000  0.374  1.0
  Nb  Nb8  1  0.500  0.000  0.879  1.0
  Nb  Nb9  1  0.000  0.500  0.879  1.0
  Nb  Nb10  1  0.500  0.000  0.121  1.0
  Nb  Nb11  1  0.000  0.500  0.121  1.0
  Nb  Nb12  1  0.250  0.750  0.000  1.0
  Nb  Nb13  1  0.750  0.250  0.000  1.0
  Nb  Nb14  1  0.250  0.250  0.000  1.0
  Nb  Nb15  1  0.750  0.750  0.000  1.0
  Nb  Nb16  1  0.500  0.000  0.627  1.0
  Nb  Nb17  1  0.000  0.500  0.373  1.0
  O  O18  1  0.250  0.750  0.872  1.0
  O  O19  1  0.750  0.250  0.872  1.0
  O  O20  1  0.250  0.250  0.872  1.0
  O  O21  1  0.750  0.750  0.872  1.0
  O  O22  1  0.250  0.750  0.128  1.0
  O  O23  1  0.750  0.250  0.128  1.0
  O  O24  1  0.250  0.250  0.128  1.0
  O  O25  1  0.750  0.750  0.128  1.0
  O  O26  1  0.500  0.000  0.746  1.0
  O  O27  1  0.000  0.500  0.749  1.0
  O  O28  1  0.500  0.000  0.251  1.0
  O  O29  1  0.000  0.500  0.254  1.0
  O  O30  1  0.500  0.000  0.503  1.0
  O  O31  1  0.000  0.500  0.497  1.0
  O  O32  1  0.255  0.755  0.624  1.0
  O  O33  1  0.745  0.245  0.624  1.0
  O  O34  1  0.255  0.245  0.624  1.0
  O  O35  1  0.745  0.755  0.624  1.0
  O  O36  1  0.245  0.745  0.376  1.0
  O  O37  1  0.755  0.255  0.376  1.0
  O  O38  1  0.245  0.255  0.376  1.0
  O  O39  1  0.755  0.745  0.376  1.0
  O  O40  1  0.000  0.000  0.000  1.0
  O  O41  1  0.500  0.500  0.000  1.0
[/CIF]
.