The material described by CaNiF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. F(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.494
_cell_length_c   5.494
_cell_angle_alpha   54.241
_cell_angle_beta   54.241
_cell_angle_gamma   54.241
_symmetry_Int_Tables_number   1
_cell_volume   101.484
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.626  0.950  0.202  1.0
  F  F3  1  0.950  0.202  0.626  1.0
  F  F4  1  0.798  0.374  0.050  1.0
  F  F5  1  0.050  0.798  0.374  1.0
  F  F6  1  0.374  0.050  0.798  1.0
  F  F7  1  0.202  0.626  0.950  1.0
[/CIF]
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The material described by CaNiF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. F(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.494
_cell_length_c   5.494
_cell_angle_alpha   54.241
_cell_angle_beta   54.241
_cell_angle_gamma   54.241
_symmetry_Int_Tables_number   1
_cell_volume   101.484
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.626  0.950  0.202  1.0
  F  F3  1  0.950  0.202  0.626  1.0
  F  F4  1  0.798  0.374  0.050  1.0
  F  F5  1  0.050  0.798  0.374  1.0
  F  F6  1  0.374  0.050  0.798  1.0
  F  F7  1  0.202  0.626  0.950  1.0
[/CIF]
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