The material described by CaNiF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) atoms to form CaF7 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 Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-37°. 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 Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Ni(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_CaNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.482
_cell_length_b   5.482
_cell_length_c   7.588
_cell_angle_alpha   70.098
_cell_angle_beta   70.098
_cell_angle_gamma   71.156
_symmetry_Int_Tables_number   1
_cell_volume   195.991
_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
  Ca  Ca0  1  0.550  0.450  0.250  1.0
  Ca  Ca1  1  0.450  0.550  0.750  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  0.082  0.918  0.750  1.0
  F  F5  1  0.918  0.082  0.250  1.0
  F  F6  1  0.212  0.241  0.886  1.0
  F  F7  1  0.759  0.788  0.614  1.0
  F  F8  1  0.715  0.303  0.532  1.0
  F  F9  1  0.697  0.285  0.968  1.0
  F  F10  1  0.285  0.697  0.468  1.0
  F  F11  1  0.303  0.715  0.032  1.0
  F  F12  1  0.241  0.212  0.386  1.0
  F  F13  1  0.788  0.759  0.114  1.0
[/CIF]
.
The material described by CaNiF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) atoms to form CaF7 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 Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-37°. 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 Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Ni(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_CaNiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.482
_cell_length_b   5.482
_cell_length_c   7.588
_cell_angle_alpha   70.098
_cell_angle_beta   70.098
_cell_angle_gamma   71.156
_symmetry_Int_Tables_number   1
_cell_volume   195.991
_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
  Ca  Ca0  1  0.550  0.450  0.250  1.0
  Ca  Ca1  1  0.450  0.550  0.750  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  0.082  0.918  0.750  1.0
  F  F5  1  0.918  0.082  0.250  1.0
  F  F6  1  0.212  0.241  0.886  1.0
  F  F7  1  0.759  0.788  0.614  1.0
  F  F8  1  0.715  0.303  0.532  1.0
  F  F9  1  0.697  0.285  0.968  1.0
  F  F10  1  0.285  0.697  0.468  1.0
  F  F11  1  0.303  0.715  0.032  1.0
  F  F12  1  0.241  0.212  0.386  1.0
  F  F13  1  0.788  0.759  0.114  1.0
[/CIF]
.