The crystal structure described by MgNiF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent Ni(1)F6 octahedra, edges with two equivalent Ni(1)F6 octahedra, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 4-34°. Ni(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Mg(1)F7 pentagonal bipyramids, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Ni(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.194
_cell_length_b   5.194
_cell_length_c   7.451
_cell_angle_alpha   68.766
_cell_angle_beta   68.766
_cell_angle_gamma   70.793
_symmetry_Int_Tables_number   1
_cell_volume   170.025
_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
  Mg  Mg0  1  0.537  0.463  0.750  1.0
  Mg  Mg1  1  0.463  0.537  0.250  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.123  0.877  0.250  1.0
  F  F5  1  0.877  0.123  0.750  1.0
  F  F6  1  0.740  0.787  0.125  1.0
  F  F7  1  0.213  0.260  0.375  1.0
  F  F8  1  0.684  0.292  0.452  1.0
  F  F9  1  0.708  0.316  0.048  1.0
  F  F10  1  0.316  0.708  0.548  1.0
  F  F11  1  0.292  0.684  0.952  1.0
  F  F12  1  0.787  0.740  0.625  1.0
  F  F13  1  0.260  0.213  0.875  1.0
[/CIF]
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The crystal structure described by MgNiF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent Ni(1)F6 octahedra, edges with two equivalent Ni(1)F6 octahedra, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 4-34°. Ni(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Mg(1)F7 pentagonal bipyramids, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Ni(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.194
_cell_length_b   5.194
_cell_length_c   7.451
_cell_angle_alpha   68.766
_cell_angle_beta   68.766
_cell_angle_gamma   70.793
_symmetry_Int_Tables_number   1
_cell_volume   170.025
_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
  Mg  Mg0  1  0.537  0.463  0.750  1.0
  Mg  Mg1  1  0.463  0.537  0.250  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.123  0.877  0.250  1.0
  F  F5  1  0.877  0.123  0.750  1.0
  F  F6  1  0.740  0.787  0.125  1.0
  F  F7  1  0.213  0.260  0.375  1.0
  F  F8  1  0.684  0.292  0.452  1.0
  F  F9  1  0.708  0.316  0.048  1.0
  F  F10  1  0.316  0.708  0.548  1.0
  F  F11  1  0.292  0.684  0.952  1.0
  F  F12  1  0.787  0.740  0.625  1.0
  F  F13  1  0.260  0.213  0.875  1.0
[/CIF]
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