The crystal structure described by Ca5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal planar geometry to one 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. Ni(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 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Ni(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 square pyramids. is represented by the CIF file [CIF]
data_Ca5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   7.053
_cell_length_c   6.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   392.367
_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  0.552  0.513  0.268  1.0
  Ca  Ca1  1  0.948  0.513  0.268  1.0
  Ca  Ca2  1  0.552  0.987  0.268  1.0
  Ca  Ca3  1  0.948  0.987  0.268  1.0
  Ca  Ca4  1  0.448  0.487  0.732  1.0
  Ca  Ca5  1  0.052  0.487  0.732  1.0
  Ca  Ca6  1  0.448  0.013  0.732  1.0
  Ca  Ca7  1  0.052  0.013  0.732  1.0
  Ca  Ca8  1  0.750  0.750  0.748  1.0
  Ca  Ca9  1  0.250  0.250  0.252  1.0
  Ni  Ni10  1  0.750  0.250  0.959  1.0
  Ni  Ni11  1  0.250  0.750  0.041  1.0
  N  N12  1  0.750  0.004  0.999  1.0
  N  N13  1  0.750  0.496  0.999  1.0
  N  N14  1  0.250  0.996  0.001  1.0
  N  N15  1  0.250  0.504  0.001  1.0
  N  N16  1  0.538  0.750  0.537  1.0
  N  N17  1  0.962  0.750  0.537  1.0
  N  N18  1  0.462  0.250  0.463  1.0
  N  N19  1  0.038  0.250  0.463  1.0
[/CIF]
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The crystal structure described by Ca5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal planar geometry to one 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. Ni(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 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Ni(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 square pyramids. is represented by the CIF file [CIF]
data_Ca5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   7.053
_cell_length_c   6.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   392.367
_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  0.552  0.513  0.268  1.0
  Ca  Ca1  1  0.948  0.513  0.268  1.0
  Ca  Ca2  1  0.552  0.987  0.268  1.0
  Ca  Ca3  1  0.948  0.987  0.268  1.0
  Ca  Ca4  1  0.448  0.487  0.732  1.0
  Ca  Ca5  1  0.052  0.487  0.732  1.0
  Ca  Ca6  1  0.448  0.013  0.732  1.0
  Ca  Ca7  1  0.052  0.013  0.732  1.0
  Ca  Ca8  1  0.750  0.750  0.748  1.0
  Ca  Ca9  1  0.250  0.250  0.252  1.0
  Ni  Ni10  1  0.750  0.250  0.959  1.0
  Ni  Ni11  1  0.250  0.750  0.041  1.0
  N  N12  1  0.750  0.004  0.999  1.0
  N  N13  1  0.750  0.496  0.999  1.0
  N  N14  1  0.250  0.996  0.001  1.0
  N  N15  1  0.250  0.504  0.001  1.0
  N  N16  1  0.538  0.750  0.537  1.0
  N  N17  1  0.962  0.750  0.537  1.0
  N  N18  1  0.462  0.250  0.463  1.0
  N  N19  1  0.038  0.250  0.463  1.0
[/CIF]
.