The material described by CaN6 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one N(2) atom. In the second N site, N(2) is bonded in a linear geometry to two equivalent N(1) atoms. is represented by the CIF file [CIF]
data_CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   6.283
_cell_length_c   6.370
_cell_angle_alpha   77.307
_cell_angle_beta   62.257
_cell_angle_gamma   61.835
_symmetry_Int_Tables_number   1
_cell_volume   185.213
_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  0.625  0.750  0.750  1.0
  Ca  Ca1  1  0.375  0.250  0.250  1.0
  N  N2  1  0.834  0.387  0.497  1.0
  N  N3  1  0.218  0.113  0.003  1.0
  N  N4  1  0.000  0.250  0.999  1.0
  N  N5  1  0.750  0.250  0.501  1.0
  N  N6  1  1.000  0.750  0.001  1.0
  N  N7  1  0.250  0.750  0.499  1.0
  N  N8  1  0.331  0.887  0.503  1.0
  N  N9  1  0.221  0.613  0.997  1.0
  N  N10  1  0.782  0.887  0.997  1.0
  N  N11  1  0.166  0.613  0.503  1.0
  N  N12  1  0.669  0.113  0.497  1.0
  N  N13  1  0.779  0.387  0.003  1.0
[/CIF]
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The material described by CaN6 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one N(2) atom. In the second N site, N(2) is bonded in a linear geometry to two equivalent N(1) atoms. is represented by the CIF file [CIF]
data_CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   6.283
_cell_length_c   6.370
_cell_angle_alpha   77.307
_cell_angle_beta   62.257
_cell_angle_gamma   61.835
_symmetry_Int_Tables_number   1
_cell_volume   185.213
_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  0.625  0.750  0.750  1.0
  Ca  Ca1  1  0.375  0.250  0.250  1.0
  N  N2  1  0.834  0.387  0.497  1.0
  N  N3  1  0.218  0.113  0.003  1.0
  N  N4  1  0.000  0.250  0.999  1.0
  N  N5  1  0.750  0.250  0.501  1.0
  N  N6  1  1.000  0.750  0.001  1.0
  N  N7  1  0.250  0.750  0.499  1.0
  N  N8  1  0.331  0.887  0.503  1.0
  N  N9  1  0.221  0.613  0.997  1.0
  N  N10  1  0.782  0.887  0.997  1.0
  N  N11  1  0.166  0.613  0.503  1.0
  N  N12  1  0.669  0.113  0.497  1.0
  N  N13  1  0.779  0.387  0.003  1.0
[/CIF]
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