The crystal structure described by Ca2NF is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing CaN3F3 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent Ca(1) atoms to form NCa6 octahedra that share corners with six equivalent F(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 7°. F(1) is bonded to six equivalent Ca(1) atoms to form FCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 7°. is represented by the CIF card [CIF]
data_Ca2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.171
_cell_length_b   6.171
_cell_length_c   6.171
_cell_angle_alpha   33.372
_cell_angle_beta   33.372
_cell_angle_gamma   33.372
_symmetry_Int_Tables_number   1
_cell_volume   63.304
_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  0.261  0.261  0.261  1.0
  Ca  Ca1  1  0.739  0.739  0.739  1.0
  N  N2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.500  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by Ca2NF is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing CaN3F3 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent Ca(1) atoms to form NCa6 octahedra that share corners with six equivalent F(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 7°. F(1) is bonded to six equivalent Ca(1) atoms to form FCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 7°. is represented by the CIF card [CIF]
data_Ca2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.171
_cell_length_b   6.171
_cell_length_c   6.171
_cell_angle_alpha   33.372
_cell_angle_beta   33.372
_cell_angle_gamma   33.372
_symmetry_Int_Tables_number   1
_cell_volume   63.304
_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  0.261  0.261  0.261  1.0
  Ca  Ca1  1  0.739  0.739  0.739  1.0
  N  N2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.500  0.500  0.500  1.0
[/CIF]
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