The material described by CaNCl3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. N(1) is bonded in a water-like geometry to two equivalent Cl(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one N(1) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.547
_cell_length_b   7.847
_cell_length_c   9.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.505
_cell_formula_units_Z   4
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  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  N  N4  1  0.857  0.425  0.750  1.0
  N  N5  1  0.643  0.925  0.750  1.0
  N  N6  1  0.143  0.575  0.250  1.0
  N  N7  1  0.357  0.075  0.250  1.0
  Cl  Cl8  1  0.697  0.806  0.588  1.0
  Cl  Cl9  1  0.803  0.306  0.912  1.0
  Cl  Cl10  1  0.303  0.194  0.088  1.0
  Cl  Cl11  1  0.197  0.694  0.412  1.0
  Cl  Cl12  1  0.303  0.194  0.412  1.0
  Cl  Cl13  1  0.197  0.694  0.088  1.0
  Cl  Cl14  1  0.697  0.806  0.912  1.0
  Cl  Cl15  1  0.803  0.306  0.588  1.0
  Cl  Cl16  1  0.155  0.925  0.750  1.0
  Cl  Cl17  1  0.345  0.425  0.750  1.0
  Cl  Cl18  1  0.845  0.075  0.250  1.0
  Cl  Cl19  1  0.655  0.575  0.250  1.0
[/CIF]
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The material described by CaNCl3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. N(1) is bonded in a water-like geometry to two equivalent Cl(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one N(1) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.547
_cell_length_b   7.847
_cell_length_c   9.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.505
_cell_formula_units_Z   4
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  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  N  N4  1  0.857  0.425  0.750  1.0
  N  N5  1  0.643  0.925  0.750  1.0
  N  N6  1  0.143  0.575  0.250  1.0
  N  N7  1  0.357  0.075  0.250  1.0
  Cl  Cl8  1  0.697  0.806  0.588  1.0
  Cl  Cl9  1  0.803  0.306  0.912  1.0
  Cl  Cl10  1  0.303  0.194  0.088  1.0
  Cl  Cl11  1  0.197  0.694  0.412  1.0
  Cl  Cl12  1  0.303  0.194  0.412  1.0
  Cl  Cl13  1  0.197  0.694  0.088  1.0
  Cl  Cl14  1  0.697  0.806  0.912  1.0
  Cl  Cl15  1  0.803  0.306  0.588  1.0
  Cl  Cl16  1  0.155  0.925  0.750  1.0
  Cl  Cl17  1  0.345  0.425  0.750  1.0
  Cl  Cl18  1  0.845  0.075  0.250  1.0
  Cl  Cl19  1  0.655  0.575  0.250  1.0
[/CIF]
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