The material described by Ca2NBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing CaBr3N3 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 Br(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent Br(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 16°. Br(1) is bonded to six equivalent Ca(1) atoms to form distorted BrCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent Br(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.189
_cell_length_c   7.189
_cell_angle_alpha   29.901
_cell_angle_beta   29.901
_cell_angle_gamma   29.901
_symmetry_Int_Tables_number   1
_cell_volume   81.784
_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  0.226  0.226  0.226  1.0
  Ca  Ca1  1  0.774  0.774  0.774  1.0
  Br  Br2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Ca2NBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing CaBr3N3 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 Br(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent Br(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 16°. Br(1) is bonded to six equivalent Ca(1) atoms to form distorted BrCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent Br(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.189
_cell_length_c   7.189
_cell_angle_alpha   29.901
_cell_angle_beta   29.901
_cell_angle_gamma   29.901
_symmetry_Int_Tables_number   1
_cell_volume   81.784
_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  0.226  0.226  0.226  1.0
  Ca  Ca1  1  0.774  0.774  0.774  1.0
  Br  Br2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.500  0.500  1.0
[/CIF]
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