The compound described by NiZnF5 crystallizes in the triclinic P1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form NiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-40°. In the second Ni site, Ni(2) is bonded to one F(1), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-40°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Ni(1)F6 octahedra and corners with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 3-70°. In the second Zn site, Zn(2) is bonded to one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Ni(1)F6 octahedra and corners with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-70°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Zn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Zn(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Ni(2) and one Zn(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ni(1) and one Zn(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one Zn(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one Zn(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one Zn(1) atom. In the eighth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one Zn(1) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Ni(1) and one Zn(1) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Ni(2) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   5.181
_cell_length_c   7.433
_cell_angle_alpha   98.286
_cell_angle_beta   108.377
_cell_angle_gamma   109.964
_symmetry_Int_Tables_number   1
_cell_volume   170.737
_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
  Zn  Zn0  1  0.289  0.541  0.750  1.0
  Zn  Zn1  1  0.711  0.463  0.251  1.0
  Ni  Ni2  1  0.001  0.004  0.001  1.0
  Ni  Ni3  1  0.500  0.001  0.500  1.0
  F  F4  1  0.364  0.119  0.252  1.0
  F  F5  1  0.636  0.884  0.749  1.0
  F  F6  1  0.587  0.737  0.370  1.0
  F  F7  1  0.863  0.225  0.123  1.0
  F  F8  1  0.756  0.691  0.045  1.0
  F  F9  1  0.141  0.713  0.459  1.0
  F  F10  1  0.250  0.318  0.958  1.0
  F  F11  1  0.859  0.287  0.542  1.0
  F  F12  1  0.135  0.782  0.873  1.0
  F  F13  1  0.413  0.265  0.631  1.0
[/CIF]
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The compound described by NiZnF5 crystallizes in the triclinic P1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form NiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-40°. In the second Ni site, Ni(2) is bonded to one F(1), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-40°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Ni(1)F6 octahedra and corners with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 3-70°. In the second Zn site, Zn(2) is bonded to one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Ni(1)F6 octahedra and corners with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-70°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Zn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Zn(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Ni(2) and one Zn(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ni(1) and one Zn(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one Zn(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one Zn(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one Zn(1) atom. In the eighth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one Zn(1) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Ni(1) and one Zn(1) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Ni(2) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   5.181
_cell_length_c   7.433
_cell_angle_alpha   98.286
_cell_angle_beta   108.377
_cell_angle_gamma   109.964
_symmetry_Int_Tables_number   1
_cell_volume   170.737
_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
  Zn  Zn0  1  0.289  0.541  0.750  1.0
  Zn  Zn1  1  0.711  0.463  0.251  1.0
  Ni  Ni2  1  0.001  0.004  0.001  1.0
  Ni  Ni3  1  0.500  0.001  0.500  1.0
  F  F4  1  0.364  0.119  0.252  1.0
  F  F5  1  0.636  0.884  0.749  1.0
  F  F6  1  0.587  0.737  0.370  1.0
  F  F7  1  0.863  0.225  0.123  1.0
  F  F8  1  0.756  0.691  0.045  1.0
  F  F9  1  0.141  0.713  0.459  1.0
  F  F10  1  0.250  0.318  0.958  1.0
  F  F11  1  0.859  0.287  0.542  1.0
  F  F12  1  0.135  0.782  0.873  1.0
  F  F13  1  0.413  0.265  0.631  1.0
[/CIF]
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