The material described by Ba2ZrF8 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(4), four equivalent F(3), and four equivalent F(5) atoms. In the second Ba site, Ba(2) is bonded to one F(1), two equivalent F(3), two equivalent F(5), three equivalent F(2), and four equivalent F(4) atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(5) is bonded to one Ba(2), two equivalent Ba(1), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FBa3Zr tetrahedra. In the second F site, F(1) is bonded to one Ba(2), two equivalent Ba(1), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FBa3Zr trigonal pyramids. In the third F site, F(2) is bonded in a 1-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Zr(1) atom. In the fourth F site, F(3) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Zr(1) atom. In the fifth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FBa3Zr tetrahedra. is represented by the CIF card [CIF]
data_Ba2ZrF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.617
_cell_length_b   9.672
_cell_length_c   11.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   649.951
_cell_formula_units_Z   4
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  0.250  0.443  0.839  1.0
  Ba  Ba1  1  0.750  0.557  0.161  1.0
  Ba  Ba2  1  0.250  0.943  0.661  1.0
  Ba  Ba3  1  0.750  0.057  0.339  1.0
  Ba  Ba4  1  0.250  0.861  0.058  1.0
  Ba  Ba5  1  0.750  0.139  0.942  1.0
  Ba  Ba6  1  0.250  0.361  0.442  1.0
  Ba  Ba7  1  0.750  0.639  0.558  1.0
  Zr  Zr8  1  0.250  0.243  0.141  1.0
  Zr  Zr9  1  0.750  0.757  0.859  1.0
  Zr  Zr10  1  0.250  0.743  0.359  1.0
  Zr  Zr11  1  0.750  0.257  0.641  1.0
  F  F12  1  0.250  0.133  0.307  1.0
  F  F13  1  0.750  0.867  0.693  1.0
  F  F14  1  0.250  0.633  0.193  1.0
  F  F15  1  0.750  0.367  0.807  1.0
  F  F16  1  0.250  0.149  0.974  1.0
  F  F17  1  0.750  0.851  0.026  1.0
  F  F18  1  0.250  0.649  0.526  1.0
  F  F19  1  0.750  0.351  0.474  1.0
  F  F20  1  0.991  0.659  0.754  1.0
  F  F21  1  0.491  0.341  0.246  1.0
  F  F22  1  0.509  0.159  0.746  1.0
  F  F23  1  0.009  0.841  0.254  1.0
  F  F24  1  0.011  0.408  0.636  1.0
  F  F25  1  0.511  0.592  0.364  1.0
  F  F26  1  0.489  0.908  0.864  1.0
  F  F27  1  0.989  0.092  0.136  1.0
  F  F28  1  0.989  0.592  0.364  1.0
  F  F29  1  0.489  0.408  0.636  1.0
  F  F30  1  0.511  0.092  0.136  1.0
  F  F31  1  0.011  0.908  0.864  1.0
  F  F32  1  0.485  0.358  0.039  1.0
  F  F33  1  0.985  0.642  0.961  1.0
  F  F34  1  0.015  0.858  0.461  1.0
  F  F35  1  0.515  0.142  0.539  1.0
  F  F36  1  0.515  0.642  0.961  1.0
  F  F37  1  0.015  0.358  0.039  1.0
  F  F38  1  0.985  0.142  0.539  1.0
  F  F39  1  0.485  0.858  0.461  1.0
  F  F40  1  0.991  0.159  0.746  1.0
  F  F41  1  0.491  0.841  0.254  1.0
  F  F42  1  0.509  0.659  0.754  1.0
  F  F43  1  0.009  0.341  0.246  1.0
[/CIF]
.
The material described by Ba2ZrF8 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(4), four equivalent F(3), and four equivalent F(5) atoms. In the second Ba site, Ba(2) is bonded to one F(1), two equivalent F(3), two equivalent F(5), three equivalent F(2), and four equivalent F(4) atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(5) is bonded to one Ba(2), two equivalent Ba(1), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FBa3Zr tetrahedra. In the second F site, F(1) is bonded to one Ba(2), two equivalent Ba(1), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FBa3Zr trigonal pyramids. In the third F site, F(2) is bonded in a 1-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Zr(1) atom. In the fourth F site, F(3) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Zr(1) atom. In the fifth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FBa3Zr tetrahedra. is represented by the CIF card [CIF]
data_Ba2ZrF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.617
_cell_length_b   9.672
_cell_length_c   11.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   649.951
_cell_formula_units_Z   4
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  0.250  0.443  0.839  1.0
  Ba  Ba1  1  0.750  0.557  0.161  1.0
  Ba  Ba2  1  0.250  0.943  0.661  1.0
  Ba  Ba3  1  0.750  0.057  0.339  1.0
  Ba  Ba4  1  0.250  0.861  0.058  1.0
  Ba  Ba5  1  0.750  0.139  0.942  1.0
  Ba  Ba6  1  0.250  0.361  0.442  1.0
  Ba  Ba7  1  0.750  0.639  0.558  1.0
  Zr  Zr8  1  0.250  0.243  0.141  1.0
  Zr  Zr9  1  0.750  0.757  0.859  1.0
  Zr  Zr10  1  0.250  0.743  0.359  1.0
  Zr  Zr11  1  0.750  0.257  0.641  1.0
  F  F12  1  0.250  0.133  0.307  1.0
  F  F13  1  0.750  0.867  0.693  1.0
  F  F14  1  0.250  0.633  0.193  1.0
  F  F15  1  0.750  0.367  0.807  1.0
  F  F16  1  0.250  0.149  0.974  1.0
  F  F17  1  0.750  0.851  0.026  1.0
  F  F18  1  0.250  0.649  0.526  1.0
  F  F19  1  0.750  0.351  0.474  1.0
  F  F20  1  0.991  0.659  0.754  1.0
  F  F21  1  0.491  0.341  0.246  1.0
  F  F22  1  0.509  0.159  0.746  1.0
  F  F23  1  0.009  0.841  0.254  1.0
  F  F24  1  0.011  0.408  0.636  1.0
  F  F25  1  0.511  0.592  0.364  1.0
  F  F26  1  0.489  0.908  0.864  1.0
  F  F27  1  0.989  0.092  0.136  1.0
  F  F28  1  0.989  0.592  0.364  1.0
  F  F29  1  0.489  0.408  0.636  1.0
  F  F30  1  0.511  0.092  0.136  1.0
  F  F31  1  0.011  0.908  0.864  1.0
  F  F32  1  0.485  0.358  0.039  1.0
  F  F33  1  0.985  0.642  0.961  1.0
  F  F34  1  0.015  0.858  0.461  1.0
  F  F35  1  0.515  0.142  0.539  1.0
  F  F36  1  0.515  0.642  0.961  1.0
  F  F37  1  0.015  0.358  0.039  1.0
  F  F38  1  0.985  0.142  0.539  1.0
  F  F39  1  0.485  0.858  0.461  1.0
  F  F40  1  0.991  0.159  0.746  1.0
  F  F41  1  0.491  0.841  0.254  1.0
  F  F42  1  0.509  0.659  0.754  1.0
  F  F43  1  0.009  0.341  0.246  1.0
[/CIF]
.