The material described by NaBaZrF7 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Ba(1) is bonded to two equivalent F(2), two equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, edges with four equivalent Ba(1)F12 cuboctahedra, edges with three equivalent Zr(1)F7 pentagonal bipyramids, and faces with two equivalent Zr(1)F7 pentagonal bipyramids. Zr(1) is bonded to one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted ZrF7 pentagonal bipyramids that share edges with three equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Ba(1), and one Zr(1) atom to form distorted FBa2NaZr tetrahedra that share corners with four equivalent F(1)Ba2NaZr tetrahedra, corners with six equivalent F(2)BaNa2Zr tetrahedra, corners with eight equivalent F(3)Ba2NaZr tetrahedra, edges with two equivalent F(1)Ba2NaZr tetrahedra, edges with two equivalent F(3)Ba2NaZr tetrahedra, and edges with two equivalent F(2)BaNa2Zr tetrahedra. In the second F site, F(2) is bonded to two equivalent Na(1), one Ba(1), and one Zr(1) atom to form distorted FBaNa2Zr tetrahedra that share corners with two equivalent F(2)BaNa2Zr tetrahedra, corners with six equivalent F(1)Ba2NaZr tetrahedra, corners with eight equivalent F(3)Ba2NaZr tetrahedra,  an edgeedge with one F(3)Ba2NaZr tetrahedra, edges with two equivalent F(1)Ba2NaZr tetrahedra, and edges with three equivalent F(2)BaNa2Zr tetrahedra. In the third F site, F(3) is bonded to one Na(1), two equivalent Ba(1), and one Zr(1) atom to form distorted FBa2NaZr tetrahedra that share corners with two equivalent F(3)Ba2NaZr tetrahedra, corners with eight equivalent F(1)Ba2NaZr tetrahedra, corners with eight equivalent F(2)BaNa2Zr tetrahedra,  an edgeedge with one F(2)BaNa2Zr tetrahedra, edges with two equivalent F(1)Ba2NaZr tetrahedra, and edges with three equivalent F(3)Ba2NaZr tetrahedra. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaZrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   9.266
_cell_length_c   11.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.361
_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  0.031  0.828  1.0
  Ba  Ba1  1  0.750  0.969  0.172  1.0
  Ba  Ba2  1  0.250  0.531  0.672  1.0
  Ba  Ba3  1  0.750  0.469  0.328  1.0
  Na  Na4  1  0.250  0.135  0.445  1.0
  Na  Na5  1  0.750  0.865  0.555  1.0
  Na  Na6  1  0.750  0.365  0.945  1.0
  Na  Na7  1  0.250  0.635  0.055  1.0
  Zr  Zr8  1  0.250  0.751  0.360  1.0
  Zr  Zr9  1  0.250  0.251  0.140  1.0
  Zr  Zr10  1  0.750  0.249  0.640  1.0
  Zr  Zr11  1  0.750  0.749  0.860  1.0
  F  F12  1  0.504  0.778  0.725  1.0
  F  F13  1  0.981  0.075  0.613  1.0
  F  F14  1  0.981  0.575  0.887  1.0
  F  F15  1  0.510  0.828  0.985  1.0
  F  F16  1  0.496  0.722  0.225  1.0
  F  F17  1  0.004  0.722  0.225  1.0
  F  F18  1  0.481  0.925  0.387  1.0
  F  F19  1  0.490  0.672  0.485  1.0
  F  F20  1  0.996  0.778  0.725  1.0
  F  F21  1  0.996  0.278  0.775  1.0
  F  F22  1  0.990  0.828  0.985  1.0
  F  F23  1  0.750  0.977  0.832  1.0
  F  F24  1  0.990  0.328  0.515  1.0
  F  F25  1  0.490  0.172  0.015  1.0
  F  F26  1  0.004  0.222  0.275  1.0
  F  F27  1  0.510  0.328  0.515  1.0
  F  F28  1  0.519  0.575  0.887  1.0
  F  F29  1  0.750  0.477  0.668  1.0
  F  F30  1  0.019  0.925  0.387  1.0
  F  F31  1  0.250  0.523  0.332  1.0
  F  F32  1  0.019  0.425  0.113  1.0
  F  F33  1  0.481  0.425  0.113  1.0
  F  F34  1  0.504  0.278  0.775  1.0
  F  F35  1  0.010  0.172  0.015  1.0
  F  F36  1  0.010  0.672  0.485  1.0
  F  F37  1  0.519  0.075  0.613  1.0
  F  F38  1  0.250  0.023  0.168  1.0
  F  F39  1  0.496  0.222  0.275  1.0
[/CIF]
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The material described by NaBaZrF7 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Ba(1) is bonded to two equivalent F(2), two equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, edges with four equivalent Ba(1)F12 cuboctahedra, edges with three equivalent Zr(1)F7 pentagonal bipyramids, and faces with two equivalent Zr(1)F7 pentagonal bipyramids. Zr(1) is bonded to one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted ZrF7 pentagonal bipyramids that share edges with three equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Ba(1), and one Zr(1) atom to form distorted FBa2NaZr tetrahedra that share corners with four equivalent F(1)Ba2NaZr tetrahedra, corners with six equivalent F(2)BaNa2Zr tetrahedra, corners with eight equivalent F(3)Ba2NaZr tetrahedra, edges with two equivalent F(1)Ba2NaZr tetrahedra, edges with two equivalent F(3)Ba2NaZr tetrahedra, and edges with two equivalent F(2)BaNa2Zr tetrahedra. In the second F site, F(2) is bonded to two equivalent Na(1), one Ba(1), and one Zr(1) atom to form distorted FBaNa2Zr tetrahedra that share corners with two equivalent F(2)BaNa2Zr tetrahedra, corners with six equivalent F(1)Ba2NaZr tetrahedra, corners with eight equivalent F(3)Ba2NaZr tetrahedra,  an edgeedge with one F(3)Ba2NaZr tetrahedra, edges with two equivalent F(1)Ba2NaZr tetrahedra, and edges with three equivalent F(2)BaNa2Zr tetrahedra. In the third F site, F(3) is bonded to one Na(1), two equivalent Ba(1), and one Zr(1) atom to form distorted FBa2NaZr tetrahedra that share corners with two equivalent F(3)Ba2NaZr tetrahedra, corners with eight equivalent F(1)Ba2NaZr tetrahedra, corners with eight equivalent F(2)BaNa2Zr tetrahedra,  an edgeedge with one F(2)BaNa2Zr tetrahedra, edges with two equivalent F(1)Ba2NaZr tetrahedra, and edges with three equivalent F(3)Ba2NaZr tetrahedra. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaZrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   9.266
_cell_length_c   11.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.361
_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  0.031  0.828  1.0
  Ba  Ba1  1  0.750  0.969  0.172  1.0
  Ba  Ba2  1  0.250  0.531  0.672  1.0
  Ba  Ba3  1  0.750  0.469  0.328  1.0
  Na  Na4  1  0.250  0.135  0.445  1.0
  Na  Na5  1  0.750  0.865  0.555  1.0
  Na  Na6  1  0.750  0.365  0.945  1.0
  Na  Na7  1  0.250  0.635  0.055  1.0
  Zr  Zr8  1  0.250  0.751  0.360  1.0
  Zr  Zr9  1  0.250  0.251  0.140  1.0
  Zr  Zr10  1  0.750  0.249  0.640  1.0
  Zr  Zr11  1  0.750  0.749  0.860  1.0
  F  F12  1  0.504  0.778  0.725  1.0
  F  F13  1  0.981  0.075  0.613  1.0
  F  F14  1  0.981  0.575  0.887  1.0
  F  F15  1  0.510  0.828  0.985  1.0
  F  F16  1  0.496  0.722  0.225  1.0
  F  F17  1  0.004  0.722  0.225  1.0
  F  F18  1  0.481  0.925  0.387  1.0
  F  F19  1  0.490  0.672  0.485  1.0
  F  F20  1  0.996  0.778  0.725  1.0
  F  F21  1  0.996  0.278  0.775  1.0
  F  F22  1  0.990  0.828  0.985  1.0
  F  F23  1  0.750  0.977  0.832  1.0
  F  F24  1  0.990  0.328  0.515  1.0
  F  F25  1  0.490  0.172  0.015  1.0
  F  F26  1  0.004  0.222  0.275  1.0
  F  F27  1  0.510  0.328  0.515  1.0
  F  F28  1  0.519  0.575  0.887  1.0
  F  F29  1  0.750  0.477  0.668  1.0
  F  F30  1  0.019  0.925  0.387  1.0
  F  F31  1  0.250  0.523  0.332  1.0
  F  F32  1  0.019  0.425  0.113  1.0
  F  F33  1  0.481  0.425  0.113  1.0
  F  F34  1  0.504  0.278  0.775  1.0
  F  F35  1  0.010  0.172  0.015  1.0
  F  F36  1  0.010  0.672  0.485  1.0
  F  F37  1  0.519  0.075  0.613  1.0
  F  F38  1  0.250  0.023  0.168  1.0
  F  F39  1  0.496  0.222  0.275  1.0
[/CIF]
.