The compound described by LaFe2AsN crystallizes in the orthorhombic Cmcm space group. La(1) is bonded in a 4-coordinate geometry to three equivalent As(1) and four equivalent N(1) atoms. Fe(1) is bonded in a distorted single-bond geometry to three equivalent As(1) and one N(1) atom. As(1) is bonded in a 9-coordinate geometry to three equivalent La(1) and six equivalent Fe(1) atoms. N(1) is bonded to four equivalent La(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 20°. is represented by the CIF card [CIF]
data_LaFe2AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.863
_cell_length_b   5.863
_cell_length_c   7.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   142.294
_symmetry_Int_Tables_number   1
_cell_volume   149.527
_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
  La  La0  1  0.540  0.460  0.250  1.0
  La  La1  1  0.460  0.540  0.750  1.0
  Fe  Fe2  1  0.831  0.169  0.445  1.0
  Fe  Fe3  1  0.169  0.831  0.555  1.0
  Fe  Fe4  1  0.831  0.169  0.055  1.0
  Fe  Fe5  1  0.169  0.831  0.945  1.0
  As  As6  1  0.267  0.733  0.250  1.0
  As  As7  1  0.733  0.267  0.750  1.0
  N  N8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by LaFe2AsN crystallizes in the orthorhombic Cmcm space group. La(1) is bonded in a 4-coordinate geometry to three equivalent As(1) and four equivalent N(1) atoms. Fe(1) is bonded in a distorted single-bond geometry to three equivalent As(1) and one N(1) atom. As(1) is bonded in a 9-coordinate geometry to three equivalent La(1) and six equivalent Fe(1) atoms. N(1) is bonded to four equivalent La(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 20°. is represented by the CIF card [CIF]
data_LaFe2AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.863
_cell_length_b   5.863
_cell_length_c   7.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   142.294
_symmetry_Int_Tables_number   1
_cell_volume   149.527
_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
  La  La0  1  0.540  0.460  0.250  1.0
  La  La1  1  0.460  0.540  0.750  1.0
  Fe  Fe2  1  0.831  0.169  0.445  1.0
  Fe  Fe3  1  0.169  0.831  0.555  1.0
  Fe  Fe4  1  0.831  0.169  0.055  1.0
  Fe  Fe5  1  0.169  0.831  0.945  1.0
  As  As6  1  0.267  0.733  0.250  1.0
  As  As7  1  0.733  0.267  0.750  1.0
  N  N8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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