The crystal structure described by Ba5Yb8Zn4O21 crystallizes in the tetragonal I4/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(4) and eight equivalent O(2) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(2) atoms to form distorted YbO7 pentagonal bipyramids that share  a cornercorner with one Yb(1)O7 pentagonal bipyramid, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Zn(1)O5 square pyramids, and faces with two equivalent Yb(1)O7 pentagonal bipyramids. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Zn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form ZnO5 square pyramids that share corners with two equivalent Yb(1)O7 pentagonal bipyramids and edges with two equivalent Yb(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Yb(1), two equivalent Yb(2), and one Zn(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Yb(2), two equivalent Yb(1), and one Zn(1) atom to form distorted OBa2Yb3Zn octahedra that share  a cornercorner with one O(4)Ba2Yb4 octahedra, corners with three equivalent O(3)Ba4YbZn octahedra, corners with six equivalent O(2)Ba2Yb3Zn octahedra, edges with two equivalent O(2)Ba2Yb3Zn octahedra,  a faceface with one O(4)Ba2Yb4 octahedra,  a faceface with one O(3)Ba4YbZn octahedra, and faces with two equivalent O(2)Ba2Yb3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Yb(2), and one Zn(1) atom to form distorted OBa4YbZn octahedra that share corners with two equivalent O(3)Ba4YbZn octahedra, corners with six equivalent O(2)Ba2Yb3Zn octahedra, edges with five equivalent O(3)Ba4YbZn octahedra, and faces with two equivalent O(2)Ba2Yb3Zn octahedra. The corner-sharing octahedral tilt angles range from 9-58°. In the fourth O site, O(4) is bonded to two equivalent Ba(2) and four equivalent Yb(1) atoms to form OBa2Yb4 octahedra that share corners with two equivalent O(4)Ba2Yb4 octahedra, corners with eight equivalent O(2)Ba2Yb3Zn octahedra, and faces with eight equivalent O(2)Ba2Yb3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Yb8Zn4O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.193
_cell_length_b   10.193
_cell_length_c   10.193
_cell_angle_alpha   94.446
_cell_angle_beta   94.446
_cell_angle_gamma   147.667
_symmetry_Int_Tables_number   1
_cell_volume   544.017
_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  0.467  0.856  0.323  1.0
  Ba  Ba1  1  0.144  0.467  0.611  1.0
  Ba  Ba2  1  0.856  0.533  0.389  1.0
  Ba  Ba3  1  0.533  0.144  0.677  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  Yb  Yb5  1  0.592  0.640  0.231  1.0
  Yb  Yb6  1  0.360  0.592  0.952  1.0
  Yb  Yb7  1  0.640  0.408  0.048  1.0
  Yb  Yb8  1  0.408  0.360  0.769  1.0
  Yb  Yb9  1  0.750  0.833  0.583  1.0
  Yb  Yb10  1  0.167  0.750  0.917  1.0
  Yb  Yb11  1  0.833  0.250  0.083  1.0
  Yb  Yb12  1  0.250  0.167  0.417  1.0
  Zn  Zn13  1  0.958  0.754  0.712  1.0
  Zn  Zn14  1  0.246  0.958  0.203  1.0
  Zn  Zn15  1  0.754  0.042  0.797  1.0
  Zn  Zn16  1  0.042  0.246  0.288  1.0
  O  O17  1  0.095  0.977  0.593  1.0
  O  O18  1  0.502  0.095  0.117  1.0
  O  O19  1  0.977  0.384  0.883  1.0
  O  O20  1  0.384  0.502  0.407  1.0
  O  O21  1  0.905  0.023  0.407  1.0
  O  O22  1  0.498  0.905  0.883  1.0
  O  O23  1  0.023  0.616  0.117  1.0
  O  O24  1  0.616  0.498  0.593  1.0
  O  O25  1  0.937  0.799  0.221  1.0
  O  O26  1  0.716  0.937  0.138  1.0
  O  O27  1  0.799  0.578  0.862  1.0
  O  O28  1  0.578  0.716  0.779  1.0
  O  O29  1  0.063  0.201  0.779  1.0
  O  O30  1  0.284  0.063  0.862  1.0
  O  O31  1  0.201  0.422  0.138  1.0
  O  O32  1  0.422  0.284  0.221  1.0
  O  O33  1  0.373  0.031  0.404  1.0
  O  O34  1  0.500  0.500  0.000  1.0
  O  O35  1  0.627  0.969  0.596  1.0
  O  O36  1  0.031  0.627  0.659  1.0
  O  O37  1  0.969  0.373  0.341  1.0
[/CIF]
.
The crystal structure described by Ba5Yb8Zn4O21 crystallizes in the tetragonal I4/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(4) and eight equivalent O(2) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(2) atoms to form distorted YbO7 pentagonal bipyramids that share  a cornercorner with one Yb(1)O7 pentagonal bipyramid, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Zn(1)O5 square pyramids, and faces with two equivalent Yb(1)O7 pentagonal bipyramids. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Zn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form ZnO5 square pyramids that share corners with two equivalent Yb(1)O7 pentagonal bipyramids and edges with two equivalent Yb(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Yb(1), two equivalent Yb(2), and one Zn(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Yb(2), two equivalent Yb(1), and one Zn(1) atom to form distorted OBa2Yb3Zn octahedra that share  a cornercorner with one O(4)Ba2Yb4 octahedra, corners with three equivalent O(3)Ba4YbZn octahedra, corners with six equivalent O(2)Ba2Yb3Zn octahedra, edges with two equivalent O(2)Ba2Yb3Zn octahedra,  a faceface with one O(4)Ba2Yb4 octahedra,  a faceface with one O(3)Ba4YbZn octahedra, and faces with two equivalent O(2)Ba2Yb3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Yb(2), and one Zn(1) atom to form distorted OBa4YbZn octahedra that share corners with two equivalent O(3)Ba4YbZn octahedra, corners with six equivalent O(2)Ba2Yb3Zn octahedra, edges with five equivalent O(3)Ba4YbZn octahedra, and faces with two equivalent O(2)Ba2Yb3Zn octahedra. The corner-sharing octahedral tilt angles range from 9-58°. In the fourth O site, O(4) is bonded to two equivalent Ba(2) and four equivalent Yb(1) atoms to form OBa2Yb4 octahedra that share corners with two equivalent O(4)Ba2Yb4 octahedra, corners with eight equivalent O(2)Ba2Yb3Zn octahedra, and faces with eight equivalent O(2)Ba2Yb3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Yb8Zn4O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.193
_cell_length_b   10.193
_cell_length_c   10.193
_cell_angle_alpha   94.446
_cell_angle_beta   94.446
_cell_angle_gamma   147.667
_symmetry_Int_Tables_number   1
_cell_volume   544.017
_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  0.467  0.856  0.323  1.0
  Ba  Ba1  1  0.144  0.467  0.611  1.0
  Ba  Ba2  1  0.856  0.533  0.389  1.0
  Ba  Ba3  1  0.533  0.144  0.677  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  Yb  Yb5  1  0.592  0.640  0.231  1.0
  Yb  Yb6  1  0.360  0.592  0.952  1.0
  Yb  Yb7  1  0.640  0.408  0.048  1.0
  Yb  Yb8  1  0.408  0.360  0.769  1.0
  Yb  Yb9  1  0.750  0.833  0.583  1.0
  Yb  Yb10  1  0.167  0.750  0.917  1.0
  Yb  Yb11  1  0.833  0.250  0.083  1.0
  Yb  Yb12  1  0.250  0.167  0.417  1.0
  Zn  Zn13  1  0.958  0.754  0.712  1.0
  Zn  Zn14  1  0.246  0.958  0.203  1.0
  Zn  Zn15  1  0.754  0.042  0.797  1.0
  Zn  Zn16  1  0.042  0.246  0.288  1.0
  O  O17  1  0.095  0.977  0.593  1.0
  O  O18  1  0.502  0.095  0.117  1.0
  O  O19  1  0.977  0.384  0.883  1.0
  O  O20  1  0.384  0.502  0.407  1.0
  O  O21  1  0.905  0.023  0.407  1.0
  O  O22  1  0.498  0.905  0.883  1.0
  O  O23  1  0.023  0.616  0.117  1.0
  O  O24  1  0.616  0.498  0.593  1.0
  O  O25  1  0.937  0.799  0.221  1.0
  O  O26  1  0.716  0.937  0.138  1.0
  O  O27  1  0.799  0.578  0.862  1.0
  O  O28  1  0.578  0.716  0.779  1.0
  O  O29  1  0.063  0.201  0.779  1.0
  O  O30  1  0.284  0.063  0.862  1.0
  O  O31  1  0.201  0.422  0.138  1.0
  O  O32  1  0.422  0.284  0.221  1.0
  O  O33  1  0.373  0.031  0.404  1.0
  O  O34  1  0.500  0.500  0.000  1.0
  O  O35  1  0.627  0.969  0.596  1.0
  O  O36  1  0.031  0.627  0.659  1.0
  O  O37  1  0.969  0.373  0.341  1.0
[/CIF]
.