The structure described by LiCa2FeN2 crystallizes in the tetragonal P4_2/mnm space group. Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Li(1), four equivalent Ca(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NLiCa4Fe octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_LiCa2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.346
_cell_length_b   5.346
_cell_length_c   6.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.547
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.250  1.0
  Ca  Ca3  1  0.000  0.500  0.750  1.0
  Ca  Ca4  1  0.500  0.000  0.250  1.0
  Ca  Ca5  1  0.500  0.000  0.750  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  N  N8  1  0.241  0.241  0.000  1.0
  N  N9  1  0.759  0.759  0.000  1.0
  N  N10  1  0.259  0.741  0.500  1.0
  N  N11  1  0.741  0.259  0.500  1.0
[/CIF]
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The structure described by LiCa2FeN2 crystallizes in the tetragonal P4_2/mnm space group. Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Li(1), four equivalent Ca(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NLiCa4Fe octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_LiCa2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.346
_cell_length_b   5.346
_cell_length_c   6.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.547
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.250  1.0
  Ca  Ca3  1  0.000  0.500  0.750  1.0
  Ca  Ca4  1  0.500  0.000  0.250  1.0
  Ca  Ca5  1  0.500  0.000  0.750  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  N  N8  1  0.241  0.241  0.000  1.0
  N  N9  1  0.759  0.759  0.000  1.0
  N  N10  1  0.259  0.741  0.500  1.0
  N  N11  1  0.741  0.259  0.500  1.0
[/CIF]
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