The compound described by CaNiF4 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted body-centered cubic 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 distorted 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 distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. is represented by the CIF card [CIF]
data_CaNiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.517
_cell_length_b   6.517
_cell_length_c   6.517
_cell_angle_alpha   131.010
_cell_angle_beta   131.010
_cell_angle_gamma   71.797
_symmetry_Int_Tables_number   1
_cell_volume   154.200
_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  0.250  0.250  0.000  1.0
  Ca  Ca1  1  0.750  0.750  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.429  0.929  0.117  1.0
  F  F5  1  0.181  0.681  0.124  1.0
  F  F6  1  0.571  0.071  0.883  1.0
  F  F7  1  0.071  0.188  0.500  1.0
  F  F8  1  0.812  0.312  0.883  1.0
  F  F9  1  0.312  0.429  0.500  1.0
  F  F10  1  0.929  0.812  0.500  1.0
  F  F11  1  0.688  0.571  0.500  1.0
[/CIF]
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The compound described by CaNiF4 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted body-centered cubic 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 distorted 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 distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ni(2) atom. is represented by the CIF card [CIF]
data_CaNiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.517
_cell_length_b   6.517
_cell_length_c   6.517
_cell_angle_alpha   131.010
_cell_angle_beta   131.010
_cell_angle_gamma   71.797
_symmetry_Int_Tables_number   1
_cell_volume   154.200
_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  0.250  0.250  0.000  1.0
  Ca  Ca1  1  0.750  0.750  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.429  0.929  0.117  1.0
  F  F5  1  0.181  0.681  0.124  1.0
  F  F6  1  0.571  0.071  0.883  1.0
  F  F7  1  0.071  0.188  0.500  1.0
  F  F8  1  0.812  0.312  0.883  1.0
  F  F9  1  0.312  0.429  0.500  1.0
  F  F10  1  0.929  0.812  0.500  1.0
  F  F11  1  0.688  0.571  0.500  1.0
[/CIF]
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