The structure described by Ba2Zr7O16 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), and six equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. In the second Zr site, Zr(2) is bonded to one O(1), one O(2), one O(4), and four equivalent O(3) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Zr(2)O7 pentagonal bipyramids, and edges with seven equivalent Zr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1) and three equivalent Zr(2) atoms to form OBaZr3 tetrahedra that share corners with four equivalent O(1)BaZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, corners with three equivalent O(2)Ba2Zr2 trigonal pyramids, edges with three equivalent O(3)Zr4 tetrahedra, and edges with three equivalent O(2)Ba2Zr2 trigonal pyramids. In the second O site, O(1) is bonded to one Ba(1) and three equivalent Zr(2) atoms to form distorted OBaZr3 tetrahedra that share corners with four equivalent O(4)BaZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, corners with three equivalent O(2)Ba2Zr2 trigonal pyramids, edges with three equivalent O(3)Zr4 tetrahedra, and edges with three equivalent O(2)Ba2Zr2 trigonal pyramids. In the third O site, O(2) is bonded to two equivalent Ba(1), one Zr(1), and one Zr(2) atom to form distorted OBa2Zr2 trigonal pyramids that share  a cornercorner with one O(1)BaZr3 tetrahedra,  a cornercorner with one O(4)BaZr3 tetrahedra, corners with four equivalent O(3)Zr4 tetrahedra, corners with nine equivalent O(2)Ba2Zr2 trigonal pyramids,  an edgeedge with one O(1)BaZr3 tetrahedra,  an edgeedge with one O(4)BaZr3 tetrahedra, and edges with three equivalent O(2)Ba2Zr2 trigonal pyramids. In the fourth O site, O(3) is bonded to four equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)BaZr3 tetrahedra, corners with two equivalent O(4)BaZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, corners with four equivalent O(2)Ba2Zr2 trigonal pyramids,  an edgeedge with one O(1)BaZr3 tetrahedra,  an edgeedge with one O(4)BaZr3 tetrahedra, and edges with three equivalent O(3)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2Zr7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.919
_cell_length_b   9.919
_cell_length_c   9.919
_cell_angle_alpha   38.655
_cell_angle_beta   38.655
_cell_angle_gamma   38.655
_symmetry_Int_Tables_number   1
_cell_volume   342.175
_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  0.334  0.334  0.334  1.0
  Ba  Ba1  1  0.666  0.666  0.666  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.885  0.252  0.513  1.0
  Zr  Zr4  1  0.487  0.115  0.748  1.0
  Zr  Zr5  1  0.748  0.487  0.115  1.0
  Zr  Zr6  1  0.252  0.513  0.885  1.0
  Zr  Zr7  1  0.513  0.885  0.252  1.0
  Zr  Zr8  1  0.115  0.748  0.487  1.0
  O  O9  1  0.234  0.234  0.234  1.0
  O  O10  1  0.962  0.219  0.685  1.0
  O  O11  1  0.847  0.150  0.415  1.0
  O  O12  1  0.585  0.153  0.850  1.0
  O  O13  1  0.315  0.038  0.781  1.0
  O  O14  1  0.781  0.315  0.038  1.0
  O  O15  1  0.850  0.585  0.153  1.0
  O  O16  1  0.432  0.432  0.432  1.0
  O  O17  1  0.568  0.568  0.568  1.0
  O  O18  1  0.150  0.415  0.847  1.0
  O  O19  1  0.219  0.685  0.962  1.0
  O  O20  1  0.685  0.962  0.219  1.0
  O  O21  1  0.415  0.847  0.150  1.0
  O  O22  1  0.153  0.850  0.585  1.0
  O  O23  1  0.038  0.781  0.315  1.0
  O  O24  1  0.766  0.766  0.766  1.0
[/CIF]
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The structure described by Ba2Zr7O16 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), and six equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. In the second Zr site, Zr(2) is bonded to one O(1), one O(2), one O(4), and four equivalent O(3) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Zr(2)O7 pentagonal bipyramids, and edges with seven equivalent Zr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1) and three equivalent Zr(2) atoms to form OBaZr3 tetrahedra that share corners with four equivalent O(1)BaZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, corners with three equivalent O(2)Ba2Zr2 trigonal pyramids, edges with three equivalent O(3)Zr4 tetrahedra, and edges with three equivalent O(2)Ba2Zr2 trigonal pyramids. In the second O site, O(1) is bonded to one Ba(1) and three equivalent Zr(2) atoms to form distorted OBaZr3 tetrahedra that share corners with four equivalent O(4)BaZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, corners with three equivalent O(2)Ba2Zr2 trigonal pyramids, edges with three equivalent O(3)Zr4 tetrahedra, and edges with three equivalent O(2)Ba2Zr2 trigonal pyramids. In the third O site, O(2) is bonded to two equivalent Ba(1), one Zr(1), and one Zr(2) atom to form distorted OBa2Zr2 trigonal pyramids that share  a cornercorner with one O(1)BaZr3 tetrahedra,  a cornercorner with one O(4)BaZr3 tetrahedra, corners with four equivalent O(3)Zr4 tetrahedra, corners with nine equivalent O(2)Ba2Zr2 trigonal pyramids,  an edgeedge with one O(1)BaZr3 tetrahedra,  an edgeedge with one O(4)BaZr3 tetrahedra, and edges with three equivalent O(2)Ba2Zr2 trigonal pyramids. In the fourth O site, O(3) is bonded to four equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)BaZr3 tetrahedra, corners with two equivalent O(4)BaZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, corners with four equivalent O(2)Ba2Zr2 trigonal pyramids,  an edgeedge with one O(1)BaZr3 tetrahedra,  an edgeedge with one O(4)BaZr3 tetrahedra, and edges with three equivalent O(3)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2Zr7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.919
_cell_length_b   9.919
_cell_length_c   9.919
_cell_angle_alpha   38.655
_cell_angle_beta   38.655
_cell_angle_gamma   38.655
_symmetry_Int_Tables_number   1
_cell_volume   342.175
_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  0.334  0.334  0.334  1.0
  Ba  Ba1  1  0.666  0.666  0.666  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.885  0.252  0.513  1.0
  Zr  Zr4  1  0.487  0.115  0.748  1.0
  Zr  Zr5  1  0.748  0.487  0.115  1.0
  Zr  Zr6  1  0.252  0.513  0.885  1.0
  Zr  Zr7  1  0.513  0.885  0.252  1.0
  Zr  Zr8  1  0.115  0.748  0.487  1.0
  O  O9  1  0.234  0.234  0.234  1.0
  O  O10  1  0.962  0.219  0.685  1.0
  O  O11  1  0.847  0.150  0.415  1.0
  O  O12  1  0.585  0.153  0.850  1.0
  O  O13  1  0.315  0.038  0.781  1.0
  O  O14  1  0.781  0.315  0.038  1.0
  O  O15  1  0.850  0.585  0.153  1.0
  O  O16  1  0.432  0.432  0.432  1.0
  O  O17  1  0.568  0.568  0.568  1.0
  O  O18  1  0.150  0.415  0.847  1.0
  O  O19  1  0.219  0.685  0.962  1.0
  O  O20  1  0.685  0.962  0.219  1.0
  O  O21  1  0.415  0.847  0.150  1.0
  O  O22  1  0.153  0.850  0.585  1.0
  O  O23  1  0.038  0.781  0.315  1.0
  O  O24  1  0.766  0.766  0.766  1.0
[/CIF]
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