The compound described by Ca2FeN2 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. Fe(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 Fe(1) atom to form NCa5Fe octahedra that share corners with two equivalent N(2)Ca4Fe2 octahedra, corners with two equivalent N(1)Ca5Fe octahedra, edges with three equivalent N(1)Ca5Fe octahedra, and edges with five equivalent N(2)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-37°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted NCa4Fe2 octahedra that share corners with two equivalent N(2)Ca4Fe2 octahedra, corners with two equivalent N(1)Ca5Fe octahedra, edges with two equivalent N(2)Ca4Fe2 octahedra, and edges with five equivalent N(1)Ca5Fe octahedra. The corner-sharing octahedral tilt angles range from 5-37°. is represented by the CIF file [CIF]
data_Ca2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   6.714
_cell_angle_alpha   61.723
_cell_angle_beta   61.723
_cell_angle_gamma   49.072
_symmetry_Int_Tables_number   1
_cell_volume   154.718
_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  0.319  0.319  0.602  1.0
  Ca  Ca1  1  0.681  0.681  0.398  1.0
  Ca  Ca2  1  0.959  0.959  0.775  1.0
  Ca  Ca3  1  0.041  0.041  0.225  1.0
  Fe  Fe4  1  0.627  0.627  0.871  1.0
  Fe  Fe5  1  0.373  0.373  0.129  1.0
  N  N6  1  0.809  0.809  0.620  1.0
  N  N7  1  0.191  0.191  0.380  1.0
  N  N8  1  0.519  0.519  0.196  1.0
  N  N9  1  0.481  0.481  0.804  1.0
[/CIF]
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The compound described by Ca2FeN2 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. Fe(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 Fe(1) atom to form NCa5Fe octahedra that share corners with two equivalent N(2)Ca4Fe2 octahedra, corners with two equivalent N(1)Ca5Fe octahedra, edges with three equivalent N(1)Ca5Fe octahedra, and edges with five equivalent N(2)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-37°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted NCa4Fe2 octahedra that share corners with two equivalent N(2)Ca4Fe2 octahedra, corners with two equivalent N(1)Ca5Fe octahedra, edges with two equivalent N(2)Ca4Fe2 octahedra, and edges with five equivalent N(1)Ca5Fe octahedra. The corner-sharing octahedral tilt angles range from 5-37°. is represented by the CIF file [CIF]
data_Ca2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   6.714
_cell_angle_alpha   61.723
_cell_angle_beta   61.723
_cell_angle_gamma   49.072
_symmetry_Int_Tables_number   1
_cell_volume   154.718
_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  0.319  0.319  0.602  1.0
  Ca  Ca1  1  0.681  0.681  0.398  1.0
  Ca  Ca2  1  0.959  0.959  0.775  1.0
  Ca  Ca3  1  0.041  0.041  0.225  1.0
  Fe  Fe4  1  0.627  0.627  0.871  1.0
  Fe  Fe5  1  0.373  0.373  0.129  1.0
  N  N6  1  0.809  0.809  0.620  1.0
  N  N7  1  0.191  0.191  0.380  1.0
  N  N8  1  0.519  0.519  0.196  1.0
  N  N9  1  0.481  0.481  0.804  1.0
[/CIF]
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