The crystal structure described by Ba2Ni2F7Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(1), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Cl(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted corner-sharing NiClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. In the second Ni site, Ni(2) is bonded to one Cl(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form distorted corner-sharing NiClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. Cl(1) is bonded to three equivalent Ba(1), one Ni(1), and one Ni(2) atom to form distorted ClBa3Ni2 trigonal bipyramids that share corners with four equivalent F(1)Ba3Ni tetrahedra, corners with ten equivalent F(4)Ba3Ni tetrahedra, corners with two equivalent Cl(1)Ba3Ni2 trigonal bipyramids, edges with two equivalent F(1)Ba3Ni tetrahedra, edges with two equivalent F(4)Ba3Ni tetrahedra, and edges with two equivalent Cl(1)Ba3Ni2 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), two equivalent Ba(2), and one Ni(2) atom to form distorted FBa3Ni tetrahedra that share corners with two equivalent F(1)Ba3Ni tetrahedra, corners with six equivalent F(4)Ba3Ni tetrahedra, corners with two equivalent Cl(1)Ba3Ni2 trigonal bipyramids,  an edgeedge with one F(4)Ba3Ni tetrahedra, edges with three equivalent F(1)Ba3Ni tetrahedra, and  an edgeedge with one Cl(1)Ba3Ni2 trigonal bipyramid. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the fourth F site, F(4) is bonded to one Ba(2), two equivalent Ba(1), and one Ni(1) atom to form distorted FBa3Ni tetrahedra that share corners with two equivalent F(4)Ba3Ni tetrahedra, corners with six equivalent F(1)Ba3Ni tetrahedra, corners with five equivalent Cl(1)Ba3Ni2 trigonal bipyramids,  an edgeedge with one F(1)Ba3Ni tetrahedra, edges with three equivalent F(4)Ba3Ni tetrahedra, and  an edgeedge with one Cl(1)Ba3Ni2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Ba2Ni2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   7.748
_cell_length_c   8.940
_cell_angle_alpha   73.224
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.875
_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  0.250  0.670  0.588  1.0
  Ba  Ba1  1  0.250  0.704  0.072  1.0
  Ba  Ba2  1  0.750  0.330  0.412  1.0
  Ba  Ba3  1  0.750  0.296  0.928  1.0
  Ni  Ni4  1  0.250  0.175  0.734  1.0
  Ni  Ni5  1  0.750  0.818  0.825  1.0
  Ni  Ni6  1  0.750  0.825  0.266  1.0
  Ni  Ni7  1  0.250  0.182  0.175  1.0
  Cl  Cl8  1  0.750  0.883  0.530  1.0
  Cl  Cl9  1  0.250  0.117  0.470  1.0
  F  F10  1  0.990  0.632  0.840  1.0
  F  F11  1  0.750  0.751  0.065  1.0
  F  F12  1  0.001  0.997  0.826  1.0
  F  F13  1  0.495  0.361  0.655  1.0
  F  F14  1  0.250  0.249  0.935  1.0
  F  F15  1  0.005  0.361  0.655  1.0
  F  F16  1  0.510  0.632  0.840  1.0
  F  F17  1  0.010  0.368  0.160  1.0
  F  F18  1  0.999  0.003  0.174  1.0
  F  F19  1  0.505  0.639  0.345  1.0
  F  F20  1  0.490  0.368  0.160  1.0
  F  F21  1  0.499  0.997  0.826  1.0
  F  F22  1  0.995  0.639  0.345  1.0
  F  F23  1  0.501  0.003  0.174  1.0
[/CIF]
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The crystal structure described by Ba2Ni2F7Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(1), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Cl(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted corner-sharing NiClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. In the second Ni site, Ni(2) is bonded to one Cl(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form distorted corner-sharing NiClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. Cl(1) is bonded to three equivalent Ba(1), one Ni(1), and one Ni(2) atom to form distorted ClBa3Ni2 trigonal bipyramids that share corners with four equivalent F(1)Ba3Ni tetrahedra, corners with ten equivalent F(4)Ba3Ni tetrahedra, corners with two equivalent Cl(1)Ba3Ni2 trigonal bipyramids, edges with two equivalent F(1)Ba3Ni tetrahedra, edges with two equivalent F(4)Ba3Ni tetrahedra, and edges with two equivalent Cl(1)Ba3Ni2 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), two equivalent Ba(2), and one Ni(2) atom to form distorted FBa3Ni tetrahedra that share corners with two equivalent F(1)Ba3Ni tetrahedra, corners with six equivalent F(4)Ba3Ni tetrahedra, corners with two equivalent Cl(1)Ba3Ni2 trigonal bipyramids,  an edgeedge with one F(4)Ba3Ni tetrahedra, edges with three equivalent F(1)Ba3Ni tetrahedra, and  an edgeedge with one Cl(1)Ba3Ni2 trigonal bipyramid. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the fourth F site, F(4) is bonded to one Ba(2), two equivalent Ba(1), and one Ni(1) atom to form distorted FBa3Ni tetrahedra that share corners with two equivalent F(4)Ba3Ni tetrahedra, corners with six equivalent F(1)Ba3Ni tetrahedra, corners with five equivalent Cl(1)Ba3Ni2 trigonal bipyramids,  an edgeedge with one F(1)Ba3Ni tetrahedra, edges with three equivalent F(4)Ba3Ni tetrahedra, and  an edgeedge with one Cl(1)Ba3Ni2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Ba2Ni2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   7.748
_cell_length_c   8.940
_cell_angle_alpha   73.224
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.875
_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  0.250  0.670  0.588  1.0
  Ba  Ba1  1  0.250  0.704  0.072  1.0
  Ba  Ba2  1  0.750  0.330  0.412  1.0
  Ba  Ba3  1  0.750  0.296  0.928  1.0
  Ni  Ni4  1  0.250  0.175  0.734  1.0
  Ni  Ni5  1  0.750  0.818  0.825  1.0
  Ni  Ni6  1  0.750  0.825  0.266  1.0
  Ni  Ni7  1  0.250  0.182  0.175  1.0
  Cl  Cl8  1  0.750  0.883  0.530  1.0
  Cl  Cl9  1  0.250  0.117  0.470  1.0
  F  F10  1  0.990  0.632  0.840  1.0
  F  F11  1  0.750  0.751  0.065  1.0
  F  F12  1  0.001  0.997  0.826  1.0
  F  F13  1  0.495  0.361  0.655  1.0
  F  F14  1  0.250  0.249  0.935  1.0
  F  F15  1  0.005  0.361  0.655  1.0
  F  F16  1  0.510  0.632  0.840  1.0
  F  F17  1  0.010  0.368  0.160  1.0
  F  F18  1  0.999  0.003  0.174  1.0
  F  F19  1  0.505  0.639  0.345  1.0
  F  F20  1  0.490  0.368  0.160  1.0
  F  F21  1  0.499  0.997  0.826  1.0
  F  F22  1  0.995  0.639  0.345  1.0
  F  F23  1  0.501  0.003  0.174  1.0
[/CIF]
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