The material described by NiZnF5 crystallizes in the monoclinic P2_1/c space group. Ni(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. Zn(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Zn(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ni(1) and one Zn(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ni(1) and one Zn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.631
_cell_length_b   5.125
_cell_length_c   7.418
_cell_angle_alpha   69.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.405
_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
  Zn  Zn0  1  0.015  0.532  0.741  1.0
  Zn  Zn1  1  0.515  0.468  0.759  1.0
  Zn  Zn2  1  0.985  0.468  0.259  1.0
  Zn  Zn3  1  0.485  0.532  0.241  1.0
  Ni  Ni4  1  0.751  0.106  0.602  1.0
  Ni  Ni5  1  0.251  0.894  0.898  1.0
  Ni  Ni6  1  0.249  0.894  0.398  1.0
  Ni  Ni7  1  0.749  0.106  0.102  1.0
  F  F8  1  0.882  0.406  0.567  1.0
  F  F9  1  0.382  0.594  0.933  1.0
  F  F10  1  0.118  0.594  0.433  1.0
  F  F11  1  0.618  0.406  0.067  1.0
  F  F12  1  0.609  0.362  0.491  1.0
  F  F13  1  0.109  0.638  0.009  1.0
  F  F14  1  0.391  0.638  0.509  1.0
  F  F15  1  0.891  0.362  0.991  1.0
  F  F16  1  0.398  0.135  0.792  1.0
  F  F17  1  0.898  0.865  0.708  1.0
  F  F18  1  0.602  0.865  0.208  1.0
  F  F19  1  0.102  0.135  0.292  1.0
  F  F20  1  0.132  0.197  0.859  1.0
  F  F21  1  0.632  0.803  0.641  1.0
  F  F22  1  0.868  0.803  0.141  1.0
  F  F23  1  0.368  0.197  0.359  1.0
  F  F24  1  0.683  0.154  0.840  1.0
  F  F25  1  0.183  0.846  0.660  1.0
  F  F26  1  0.317  0.846  0.160  1.0
  F  F27  1  0.817  0.154  0.340  1.0
[/CIF]
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The material described by NiZnF5 crystallizes in the monoclinic P2_1/c space group. Ni(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. Zn(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Zn(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ni(1) and one Zn(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ni(1) and one Zn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.631
_cell_length_b   5.125
_cell_length_c   7.418
_cell_angle_alpha   69.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.405
_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
  Zn  Zn0  1  0.015  0.532  0.741  1.0
  Zn  Zn1  1  0.515  0.468  0.759  1.0
  Zn  Zn2  1  0.985  0.468  0.259  1.0
  Zn  Zn3  1  0.485  0.532  0.241  1.0
  Ni  Ni4  1  0.751  0.106  0.602  1.0
  Ni  Ni5  1  0.251  0.894  0.898  1.0
  Ni  Ni6  1  0.249  0.894  0.398  1.0
  Ni  Ni7  1  0.749  0.106  0.102  1.0
  F  F8  1  0.882  0.406  0.567  1.0
  F  F9  1  0.382  0.594  0.933  1.0
  F  F10  1  0.118  0.594  0.433  1.0
  F  F11  1  0.618  0.406  0.067  1.0
  F  F12  1  0.609  0.362  0.491  1.0
  F  F13  1  0.109  0.638  0.009  1.0
  F  F14  1  0.391  0.638  0.509  1.0
  F  F15  1  0.891  0.362  0.991  1.0
  F  F16  1  0.398  0.135  0.792  1.0
  F  F17  1  0.898  0.865  0.708  1.0
  F  F18  1  0.602  0.865  0.208  1.0
  F  F19  1  0.102  0.135  0.292  1.0
  F  F20  1  0.132  0.197  0.859  1.0
  F  F21  1  0.632  0.803  0.641  1.0
  F  F22  1  0.868  0.803  0.141  1.0
  F  F23  1  0.368  0.197  0.359  1.0
  F  F24  1  0.683  0.154  0.840  1.0
  F  F25  1  0.183  0.846  0.660  1.0
  F  F26  1  0.317  0.846  0.160  1.0
  F  F27  1  0.817  0.154  0.340  1.0
[/CIF]
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