The crystal structure described by Ca2NiN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ni(1) atom to form NCa5Ni octahedra that share corners with two equivalent N(2)Ca4Ni2 octahedra, corners with two equivalent N(1)Ca5Ni octahedra, edges with three equivalent N(1)Ca5Ni octahedra, and edges with five equivalent N(2)Ca4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-38°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ni(1) atoms to form distorted NCa4Ni2 octahedra that share corners with two equivalent N(2)Ca4Ni2 octahedra, corners with two equivalent N(1)Ca5Ni octahedra, edges with two equivalent N(2)Ca4Ni2 octahedra, and edges with five equivalent N(1)Ca5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.941
_cell_length_b   5.941
_cell_length_c   6.756
_cell_angle_alpha   61.063
_cell_angle_beta   61.063
_cell_angle_gamma   49.458
_symmetry_Int_Tables_number   1
_cell_volume   153.346
_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  0.322  0.322  0.596  1.0
  Ca  Ca1  1  0.678  0.678  0.404  1.0
  Ca  Ca2  1  0.960  0.960  0.767  1.0
  Ca  Ca3  1  0.040  0.040  0.233  1.0
  Ni  Ni4  1  0.626  0.626  0.876  1.0
  Ni  Ni5  1  0.374  0.374  0.124  1.0
  N  N6  1  0.815  0.815  0.610  1.0
  N  N7  1  0.185  0.185  0.390  1.0
  N  N8  1  0.528  0.528  0.197  1.0
  N  N9  1  0.472  0.472  0.803  1.0
[/CIF]
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The crystal structure described by Ca2NiN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ni(1) atom to form NCa5Ni octahedra that share corners with two equivalent N(2)Ca4Ni2 octahedra, corners with two equivalent N(1)Ca5Ni octahedra, edges with three equivalent N(1)Ca5Ni octahedra, and edges with five equivalent N(2)Ca4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-38°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ni(1) atoms to form distorted NCa4Ni2 octahedra that share corners with two equivalent N(2)Ca4Ni2 octahedra, corners with two equivalent N(1)Ca5Ni octahedra, edges with two equivalent N(2)Ca4Ni2 octahedra, and edges with five equivalent N(1)Ca5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.941
_cell_length_b   5.941
_cell_length_c   6.756
_cell_angle_alpha   61.063
_cell_angle_beta   61.063
_cell_angle_gamma   49.458
_symmetry_Int_Tables_number   1
_cell_volume   153.346
_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  0.322  0.322  0.596  1.0
  Ca  Ca1  1  0.678  0.678  0.404  1.0
  Ca  Ca2  1  0.960  0.960  0.767  1.0
  Ca  Ca3  1  0.040  0.040  0.233  1.0
  Ni  Ni4  1  0.626  0.626  0.876  1.0
  Ni  Ni5  1  0.374  0.374  0.124  1.0
  N  N6  1  0.815  0.815  0.610  1.0
  N  N7  1  0.185  0.185  0.390  1.0
  N  N8  1  0.528  0.528  0.197  1.0
  N  N9  1  0.472  0.472  0.803  1.0
[/CIF]
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