The crystal structure described by Ca3(FeN2)2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(2), one N(3), and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to two equivalent N(1) and two equivalent N(3) atoms. Fe(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), three equivalent Ca(1), and one Fe(1) atom to form distorted NCa4Fe trigonal bipyramids that share corners with two equivalent N(3)Ca4Fe2 octahedra, corners with seven equivalent N(1)Ca4Fe trigonal bipyramids, and edges with two equivalent N(3)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 29-40°. In the second N site, N(2) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. In the third N site, N(3) 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(3)Ca4Fe2 octahedra, corners with four equivalent N(1)Ca4Fe trigonal bipyramids, and edges with four equivalent N(1)Ca4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. is represented by the CIF file [CIF]
data_Ca3(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   6.387
_cell_length_c   6.387
_cell_angle_alpha   135.301
_cell_angle_beta   124.772
_cell_angle_gamma   73.672
_symmetry_Int_Tables_number   1
_cell_volume   147.028
_cell_formula_units_Z   1
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  0.837  0.809  0.029  1.0
  Ca  Ca1  1  0.220  0.191  0.029  1.0
  Ca  Ca2  1  0.805  0.500  0.305  1.0
  Fe  Fe3  1  0.618  0.114  0.504  1.0
  Fe  Fe4  1  0.389  0.886  0.504  1.0
  N  N5  1  0.735  0.280  0.455  1.0
  N  N6  1  0.176  0.720  0.455  1.0
  N  N7  1  0.283  0.000  0.283  1.0
  N  N8  1  0.739  0.000  0.739  1.0
[/CIF]
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The crystal structure described by Ca3(FeN2)2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(2), one N(3), and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to two equivalent N(1) and two equivalent N(3) atoms. Fe(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), three equivalent Ca(1), and one Fe(1) atom to form distorted NCa4Fe trigonal bipyramids that share corners with two equivalent N(3)Ca4Fe2 octahedra, corners with seven equivalent N(1)Ca4Fe trigonal bipyramids, and edges with two equivalent N(3)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 29-40°. In the second N site, N(2) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. In the third N site, N(3) 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(3)Ca4Fe2 octahedra, corners with four equivalent N(1)Ca4Fe trigonal bipyramids, and edges with four equivalent N(1)Ca4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. is represented by the CIF file [CIF]
data_Ca3(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   6.387
_cell_length_c   6.387
_cell_angle_alpha   135.301
_cell_angle_beta   124.772
_cell_angle_gamma   73.672
_symmetry_Int_Tables_number   1
_cell_volume   147.028
_cell_formula_units_Z   1
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  0.837  0.809  0.029  1.0
  Ca  Ca1  1  0.220  0.191  0.029  1.0
  Ca  Ca2  1  0.805  0.500  0.305  1.0
  Fe  Fe3  1  0.618  0.114  0.504  1.0
  Fe  Fe4  1  0.389  0.886  0.504  1.0
  N  N5  1  0.735  0.280  0.455  1.0
  N  N6  1  0.176  0.720  0.455  1.0
  N  N7  1  0.283  0.000  0.283  1.0
  N  N8  1  0.739  0.000  0.739  1.0
[/CIF]
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