The material structure described by Ca6FeN5 crystallizes in the hexagonal P6_3/mcm space group. Ca(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. Fe(1) is bonded in a trigonal planar geometry to three equivalent N(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 edge-sharing NCa6 octahedra. In the second N site, N(1) is bonded in a 7-coordinate geometry to six equivalent Ca(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ca6FeN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.221
_cell_length_b   6.221
_cell_length_c   12.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   409.508
_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  1.000  0.397  0.879  1.0
  Ca  Ca1  1  0.603  0.603  0.879  1.0
  Ca  Ca2  1  0.603  0.000  0.121  1.0
  Ca  Ca3  1  0.397  1.000  0.621  1.0
  Ca  Ca4  1  0.397  0.397  0.379  1.0
  Ca  Ca5  1  0.603  0.000  0.379  1.0
  Ca  Ca6  1  0.397  0.397  0.121  1.0
  Ca  Ca7  1  0.000  0.603  0.121  1.0
  Ca  Ca8  1  1.000  0.397  0.621  1.0
  Ca  Ca9  1  0.603  0.603  0.621  1.0
  Ca  Ca10  1  0.397  1.000  0.879  1.0
  Ca  Ca11  1  0.000  0.603  0.379  1.0
  Fe  Fe12  1  0.000  0.000  0.750  1.0
  Fe  Fe13  1  1.000  1.000  0.250  1.0
  N  N14  1  0.712  1.000  0.750  1.0
  N  N15  1  0.288  0.288  0.750  1.0
  N  N16  1  0.288  0.000  0.250  1.0
  N  N17  1  0.667  0.333  0.500  1.0
  N  N18  1  0.333  0.667  0.000  1.0
  N  N19  1  0.333  0.667  0.500  1.0
  N  N20  1  0.667  0.333  0.000  1.0
  N  N21  1  0.712  0.712  0.250  1.0
  N  N22  1  0.000  0.288  0.250  1.0
  N  N23  1  1.000  0.712  0.750  1.0
[/CIF]
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The material structure described by Ca6FeN5 crystallizes in the hexagonal P6_3/mcm space group. Ca(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. Fe(1) is bonded in a trigonal planar geometry to three equivalent N(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 edge-sharing NCa6 octahedra. In the second N site, N(1) is bonded in a 7-coordinate geometry to six equivalent Ca(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ca6FeN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.221
_cell_length_b   6.221
_cell_length_c   12.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   409.508
_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  1.000  0.397  0.879  1.0
  Ca  Ca1  1  0.603  0.603  0.879  1.0
  Ca  Ca2  1  0.603  0.000  0.121  1.0
  Ca  Ca3  1  0.397  1.000  0.621  1.0
  Ca  Ca4  1  0.397  0.397  0.379  1.0
  Ca  Ca5  1  0.603  0.000  0.379  1.0
  Ca  Ca6  1  0.397  0.397  0.121  1.0
  Ca  Ca7  1  0.000  0.603  0.121  1.0
  Ca  Ca8  1  1.000  0.397  0.621  1.0
  Ca  Ca9  1  0.603  0.603  0.621  1.0
  Ca  Ca10  1  0.397  1.000  0.879  1.0
  Ca  Ca11  1  0.000  0.603  0.379  1.0
  Fe  Fe12  1  0.000  0.000  0.750  1.0
  Fe  Fe13  1  1.000  1.000  0.250  1.0
  N  N14  1  0.712  1.000  0.750  1.0
  N  N15  1  0.288  0.288  0.750  1.0
  N  N16  1  0.288  0.000  0.250  1.0
  N  N17  1  0.667  0.333  0.500  1.0
  N  N18  1  0.333  0.667  0.000  1.0
  N  N19  1  0.333  0.667  0.500  1.0
  N  N20  1  0.667  0.333  0.000  1.0
  N  N21  1  0.712  0.712  0.250  1.0
  N  N22  1  0.000  0.288  0.250  1.0
  N  N23  1  1.000  0.712  0.750  1.0
[/CIF]
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