The material structure described by CaNiF4 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(5), two equivalent F(4), and two equivalent F(6) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to one F(1), one F(2), one F(3), and one F(5) atom. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent F(4) and two equivalent F(6) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. is represented by the CIF file [CIF]
data_CaNiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   5.405
_cell_length_c   6.529
_cell_angle_alpha   114.630
_cell_angle_beta   114.547
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   154.199
_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  0.252  0.251  0.498  1.0
  Ca  Ca1  1  0.752  0.751  0.498  1.0
  Ni  Ni2  1  0.001  0.500  0.997  1.0
  Ni  Ni3  1  0.503  0.002  1.000  1.0
  F  F4  1  0.935  0.434  0.247  1.0
  F  F5  1  0.686  0.185  0.744  1.0
  F  F6  1  0.067  0.565  0.747  1.0
  F  F7  1  0.188  0.066  0.748  1.0
  F  F8  1  0.317  0.815  0.251  1.0
  F  F9  1  0.438  0.316  0.251  1.0
  F  F10  1  0.817  0.936  0.250  1.0
  F  F11  1  0.566  0.687  0.747  1.0
[/CIF]
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The material structure described by CaNiF4 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(5), two equivalent F(4), and two equivalent F(6) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to one F(1), one F(2), one F(3), and one F(5) atom. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent F(4) and two equivalent F(6) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. is represented by the CIF file [CIF]
data_CaNiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   5.405
_cell_length_c   6.529
_cell_angle_alpha   114.630
_cell_angle_beta   114.547
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   154.199
_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  0.252  0.251  0.498  1.0
  Ca  Ca1  1  0.752  0.751  0.498  1.0
  Ni  Ni2  1  0.001  0.500  0.997  1.0
  Ni  Ni3  1  0.503  0.002  1.000  1.0
  F  F4  1  0.935  0.434  0.247  1.0
  F  F5  1  0.686  0.185  0.744  1.0
  F  F6  1  0.067  0.565  0.747  1.0
  F  F7  1  0.188  0.066  0.748  1.0
  F  F8  1  0.317  0.815  0.251  1.0
  F  F9  1  0.438  0.316  0.251  1.0
  F  F10  1  0.817  0.936  0.250  1.0
  F  F11  1  0.566  0.687  0.747  1.0
[/CIF]
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