The material described by Ca5CuN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one Cu(1) atom. In the second N site, N(2) is bonded to one Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge and corner-sharing NCa5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.341
_cell_length_b   7.334
_cell_length_c   6.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.402
_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  0.539  0.519  0.260  1.0
  Ca  Ca1  1  0.961  0.519  0.260  1.0
  Ca  Ca2  1  0.539  0.981  0.260  1.0
  Ca  Ca3  1  0.961  0.981  0.260  1.0
  Ca  Ca4  1  0.461  0.481  0.740  1.0
  Ca  Ca5  1  0.039  0.481  0.740  1.0
  Ca  Ca6  1  0.461  0.019  0.740  1.0
  Ca  Ca7  1  0.039  0.019  0.740  1.0
  Ca  Ca8  1  0.750  0.750  0.755  1.0
  Ca  Ca9  1  0.250  0.250  0.245  1.0
  Cu  Cu10  1  0.750  0.250  0.983  1.0
  Cu  Cu11  1  0.250  0.750  0.017  1.0
  N  N12  1  0.750  0.002  0.982  1.0
  N  N13  1  0.750  0.498  0.982  1.0
  N  N14  1  0.250  0.998  0.018  1.0
  N  N15  1  0.250  0.502  0.018  1.0
  N  N16  1  0.529  0.750  0.529  1.0
  N  N17  1  0.971  0.750  0.529  1.0
  N  N18  1  0.471  0.250  0.471  1.0
  N  N19  1  0.029  0.250  0.471  1.0
[/CIF]
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The material described by Ca5CuN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one Cu(1) atom. In the second N site, N(2) is bonded to one Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge and corner-sharing NCa5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.341
_cell_length_b   7.334
_cell_length_c   6.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.402
_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  0.539  0.519  0.260  1.0
  Ca  Ca1  1  0.961  0.519  0.260  1.0
  Ca  Ca2  1  0.539  0.981  0.260  1.0
  Ca  Ca3  1  0.961  0.981  0.260  1.0
  Ca  Ca4  1  0.461  0.481  0.740  1.0
  Ca  Ca5  1  0.039  0.481  0.740  1.0
  Ca  Ca6  1  0.461  0.019  0.740  1.0
  Ca  Ca7  1  0.039  0.019  0.740  1.0
  Ca  Ca8  1  0.750  0.750  0.755  1.0
  Ca  Ca9  1  0.250  0.250  0.245  1.0
  Cu  Cu10  1  0.750  0.250  0.983  1.0
  Cu  Cu11  1  0.250  0.750  0.017  1.0
  N  N12  1  0.750  0.002  0.982  1.0
  N  N13  1  0.750  0.498  0.982  1.0
  N  N14  1  0.250  0.998  0.018  1.0
  N  N15  1  0.250  0.502  0.018  1.0
  N  N16  1  0.529  0.750  0.529  1.0
  N  N17  1  0.971  0.750  0.529  1.0
  N  N18  1  0.471  0.250  0.471  1.0
  N  N19  1  0.029  0.250  0.471  1.0
[/CIF]
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