The crystal structure described by Ca6MnN5 crystallizes in the hexagonal P6_3/mcm space group. Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaN5 square pyramids. Mn(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 Mn(1) atom. is represented by the CIF file [CIF]
data_Ca6MnN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.206
_cell_length_b   6.206
_cell_length_c   12.295
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.074
_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  0.000  0.395  0.881  1.0
  Ca  Ca1  1  0.605  0.605  0.881  1.0
  Ca  Ca2  1  0.605  1.000  0.119  1.0
  Ca  Ca3  1  0.395  0.000  0.619  1.0
  Ca  Ca4  1  0.395  0.395  0.381  1.0
  Ca  Ca5  1  0.605  1.000  0.381  1.0
  Ca  Ca6  1  0.395  0.395  0.119  1.0
  Ca  Ca7  1  1.000  0.605  0.119  1.0
  Ca  Ca8  1  0.000  0.395  0.619  1.0
  Ca  Ca9  1  0.605  0.605  0.619  1.0
  Ca  Ca10  1  0.395  0.000  0.881  1.0
  Ca  Ca11  1  1.000  0.605  0.381  1.0
  Mn  Mn12  1  0.000  1.000  0.750  1.0
  Mn  Mn13  1  1.000  1.000  0.250  1.0
  N  N14  1  0.714  0.000  0.750  1.0
  N  N15  1  0.286  0.286  0.750  1.0
  N  N16  1  0.286  1.000  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  0.714  0.714  0.250  1.0
  N  N22  1  1.000  0.286  0.250  1.0
  N  N23  1  0.000  0.714  0.750  1.0
[/CIF]
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The crystal structure described by Ca6MnN5 crystallizes in the hexagonal P6_3/mcm space group. Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaN5 square pyramids. Mn(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 Mn(1) atom. is represented by the CIF file [CIF]
data_Ca6MnN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.206
_cell_length_b   6.206
_cell_length_c   12.295
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.074
_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  0.000  0.395  0.881  1.0
  Ca  Ca1  1  0.605  0.605  0.881  1.0
  Ca  Ca2  1  0.605  1.000  0.119  1.0
  Ca  Ca3  1  0.395  0.000  0.619  1.0
  Ca  Ca4  1  0.395  0.395  0.381  1.0
  Ca  Ca5  1  0.605  1.000  0.381  1.0
  Ca  Ca6  1  0.395  0.395  0.119  1.0
  Ca  Ca7  1  1.000  0.605  0.119  1.0
  Ca  Ca8  1  0.000  0.395  0.619  1.0
  Ca  Ca9  1  0.605  0.605  0.619  1.0
  Ca  Ca10  1  0.395  0.000  0.881  1.0
  Ca  Ca11  1  1.000  0.605  0.381  1.0
  Mn  Mn12  1  0.000  1.000  0.750  1.0
  Mn  Mn13  1  1.000  1.000  0.250  1.0
  N  N14  1  0.714  0.000  0.750  1.0
  N  N15  1  0.286  0.286  0.750  1.0
  N  N16  1  0.286  1.000  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  0.714  0.714  0.250  1.0
  N  N22  1  1.000  0.286  0.250  1.0
  N  N23  1  0.000  0.714  0.750  1.0
[/CIF]
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