The crystal structure described by Ca2NF is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. There are four inequivalent Ca sites. In the first Ca site, 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 octahedral tilt angles range from 0-11°. In the second Ca site, 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 octahedral tilt angles range from 0-11°. In the third Ca site, 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 octahedral tilt angles range from 0-11°. In the fourth Ca site, 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 octahedral tilt angles range from 0-11°. N(1) is bonded to six Ca(1,1,1) atoms to form NCa6 octahedra that share corners with two equivalent F(1)Ca6 octahedra, corners with four equivalent N(1)Ca6 octahedra, edges with four equivalent N(1)Ca6 octahedra, and edges with eight equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. F(1) is bonded to six Ca(1,1,1,1) atoms to form FCa6 octahedra that share corners with two equivalent N(1)Ca6 octahedra, corners with four equivalent F(1)Ca6 octahedra, edges with four equivalent F(1)Ca6 octahedra, and edges with eight equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.257
_cell_length_b   6.257
_cell_length_c   6.257
_cell_angle_alpha   133.710
_cell_angle_beta   133.710
_cell_angle_gamma   67.541
_symmetry_Int_Tables_number   1
_cell_volume   125.850
_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  0.272  0.272  0.000  1.0
  Ca  Ca1  1  0.022  0.522  0.500  1.0
  Ca  Ca2  1  0.728  0.728  0.000  1.0
  Ca  Ca3  1  0.478  0.978  0.500  1.0
  N  N4  1  0.500  0.500  0.000  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  F  F6  1  0.750  0.250  0.500  1.0
  F  F7  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ca2NF is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. There are four inequivalent Ca sites. In the first Ca site, 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 octahedral tilt angles range from 0-11°. In the second Ca site, 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 octahedral tilt angles range from 0-11°. In the third Ca site, 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 octahedral tilt angles range from 0-11°. In the fourth Ca site, 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 octahedral tilt angles range from 0-11°. N(1) is bonded to six Ca(1,1,1) atoms to form NCa6 octahedra that share corners with two equivalent F(1)Ca6 octahedra, corners with four equivalent N(1)Ca6 octahedra, edges with four equivalent N(1)Ca6 octahedra, and edges with eight equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. F(1) is bonded to six Ca(1,1,1,1) atoms to form FCa6 octahedra that share corners with two equivalent N(1)Ca6 octahedra, corners with four equivalent F(1)Ca6 octahedra, edges with four equivalent F(1)Ca6 octahedra, and edges with eight equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.257
_cell_length_b   6.257
_cell_length_c   6.257
_cell_angle_alpha   133.710
_cell_angle_beta   133.710
_cell_angle_gamma   67.541
_symmetry_Int_Tables_number   1
_cell_volume   125.850
_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  0.272  0.272  0.000  1.0
  Ca  Ca1  1  0.022  0.522  0.500  1.0
  Ca  Ca2  1  0.728  0.728  0.000  1.0
  Ca  Ca3  1  0.478  0.978  0.500  1.0
  N  N4  1  0.500  0.500  0.000  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  F  F6  1  0.750  0.250  0.500  1.0
  F  F7  1  0.000  0.000  0.000  1.0
[/CIF]
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