The crystal structure described by Ca6N2Te3 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 2-coordinate geometry to one N(1), one N(2), and four equivalent Te(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent Ca(1) atoms to form distorted face-sharing NCa6 pentagonal pyramids. In the second N site, N(1) is bonded to six equivalent Ca(1) atoms to form face-sharing NCa6 octahedra. Te(1) is bonded in a 8-coordinate geometry to eight equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca6Te3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.225
_cell_length_b   8.225
_cell_length_c   8.225
_cell_angle_alpha   94.314
_cell_angle_beta   94.314
_cell_angle_gamma   94.314
_symmetry_Int_Tables_number   1
_cell_volume   551.535
_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  0.404  0.222  0.518  1.0
  Ca  Ca1  1  0.518  0.404  0.222  1.0
  Ca  Ca2  1  0.222  0.518  0.404  1.0
  Ca  Ca3  1  0.722  0.904  0.018  1.0
  Ca  Ca4  1  0.018  0.722  0.904  1.0
  Ca  Ca5  1  0.904  0.018  0.722  1.0
  Ca  Ca6  1  0.596  0.778  0.482  1.0
  Ca  Ca7  1  0.482  0.596  0.778  1.0
  Ca  Ca8  1  0.778  0.482  0.596  1.0
  Ca  Ca9  1  0.278  0.096  0.982  1.0
  Ca  Ca10  1  0.982  0.278  0.096  1.0
  Ca  Ca11  1  0.096  0.982  0.278  1.0
  Te  Te12  1  0.750  0.125  0.375  1.0
  Te  Te13  1  0.375  0.750  0.125  1.0
  Te  Te14  1  0.125  0.375  0.750  1.0
  Te  Te15  1  0.625  0.250  0.875  1.0
  Te  Te16  1  0.875  0.625  0.250  1.0
  Te  Te17  1  0.250  0.875  0.625  1.0
  N  N18  1  0.500  0.500  0.500  1.0
  N  N19  1  0.000  0.000  0.000  1.0
  N  N20  1  0.250  0.250  0.250  1.0
  N  N21  1  0.750  0.750  0.750  1.0
[/CIF]
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The crystal structure described by Ca6N2Te3 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 2-coordinate geometry to one N(1), one N(2), and four equivalent Te(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent Ca(1) atoms to form distorted face-sharing NCa6 pentagonal pyramids. In the second N site, N(1) is bonded to six equivalent Ca(1) atoms to form face-sharing NCa6 octahedra. Te(1) is bonded in a 8-coordinate geometry to eight equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca6Te3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.225
_cell_length_b   8.225
_cell_length_c   8.225
_cell_angle_alpha   94.314
_cell_angle_beta   94.314
_cell_angle_gamma   94.314
_symmetry_Int_Tables_number   1
_cell_volume   551.535
_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  0.404  0.222  0.518  1.0
  Ca  Ca1  1  0.518  0.404  0.222  1.0
  Ca  Ca2  1  0.222  0.518  0.404  1.0
  Ca  Ca3  1  0.722  0.904  0.018  1.0
  Ca  Ca4  1  0.018  0.722  0.904  1.0
  Ca  Ca5  1  0.904  0.018  0.722  1.0
  Ca  Ca6  1  0.596  0.778  0.482  1.0
  Ca  Ca7  1  0.482  0.596  0.778  1.0
  Ca  Ca8  1  0.778  0.482  0.596  1.0
  Ca  Ca9  1  0.278  0.096  0.982  1.0
  Ca  Ca10  1  0.982  0.278  0.096  1.0
  Ca  Ca11  1  0.096  0.982  0.278  1.0
  Te  Te12  1  0.750  0.125  0.375  1.0
  Te  Te13  1  0.375  0.750  0.125  1.0
  Te  Te14  1  0.125  0.375  0.750  1.0
  Te  Te15  1  0.625  0.250  0.875  1.0
  Te  Te16  1  0.875  0.625  0.250  1.0
  Te  Te17  1  0.250  0.875  0.625  1.0
  N  N18  1  0.500  0.500  0.500  1.0
  N  N19  1  0.000  0.000  0.000  1.0
  N  N20  1  0.250  0.250  0.250  1.0
  N  N21  1  0.750  0.750  0.750  1.0
[/CIF]
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