The compound described by LiSr2Fe2N3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(2) atoms. Sr(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Fe(1) is bonded in a 3-coordinate 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 four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted NSr4Fe2 octahedra that share corners with eight equivalent N(2)Sr3LiFe2 octahedra, edges with two equivalent N(1)Sr4Fe2 octahedra, and edges with four equivalent N(2)Sr3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. In the second N site, N(2) is bonded to one Li(1), three equivalent Sr(1), and two equivalent Fe(1) atoms to form distorted NSr3LiFe2 octahedra that share corners with three equivalent N(2)Sr3LiFe2 octahedra, corners with four equivalent N(1)Sr4Fe2 octahedra, edges with two equivalent N(1)Sr4Fe2 octahedra, and edges with three equivalent N(2)Sr3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2LiFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.509
_cell_length_b   6.509
_cell_length_c   6.551
_cell_angle_alpha   88.900
_cell_angle_beta   88.900
_cell_angle_gamma   119.697
_symmetry_Int_Tables_number   1
_cell_volume   240.936
_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
  Sr  Sr0  1  0.823  0.682  0.901  1.0
  Sr  Sr1  1  0.318  0.177  0.599  1.0
  Sr  Sr2  1  0.177  0.318  0.099  1.0
  Sr  Sr3  1  0.682  0.823  0.401  1.0
  Li  Li4  1  0.807  0.193  0.750  1.0
  Li  Li5  1  0.193  0.807  0.250  1.0
  Fe  Fe6  1  0.571  0.164  0.103  1.0
  Fe  Fe7  1  0.429  0.836  0.897  1.0
  Fe  Fe8  1  0.836  0.429  0.397  1.0
  Fe  Fe9  1  0.164  0.571  0.603  1.0
  N  N10  1  0.410  0.590  0.750  1.0
  N  N11  1  0.590  0.410  0.250  1.0
  N  N12  1  1.000  0.719  0.516  1.0
  N  N13  1  0.719  1.000  0.016  1.0
  N  N14  1  0.000  0.281  0.484  1.0
  N  N15  1  0.281  0.000  0.984  1.0
[/CIF]
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The compound described by LiSr2Fe2N3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(2) atoms. Sr(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Fe(1) is bonded in a 3-coordinate 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 four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted NSr4Fe2 octahedra that share corners with eight equivalent N(2)Sr3LiFe2 octahedra, edges with two equivalent N(1)Sr4Fe2 octahedra, and edges with four equivalent N(2)Sr3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. In the second N site, N(2) is bonded to one Li(1), three equivalent Sr(1), and two equivalent Fe(1) atoms to form distorted NSr3LiFe2 octahedra that share corners with three equivalent N(2)Sr3LiFe2 octahedra, corners with four equivalent N(1)Sr4Fe2 octahedra, edges with two equivalent N(1)Sr4Fe2 octahedra, and edges with three equivalent N(2)Sr3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2LiFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.509
_cell_length_b   6.509
_cell_length_c   6.551
_cell_angle_alpha   88.900
_cell_angle_beta   88.900
_cell_angle_gamma   119.697
_symmetry_Int_Tables_number   1
_cell_volume   240.936
_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
  Sr  Sr0  1  0.823  0.682  0.901  1.0
  Sr  Sr1  1  0.318  0.177  0.599  1.0
  Sr  Sr2  1  0.177  0.318  0.099  1.0
  Sr  Sr3  1  0.682  0.823  0.401  1.0
  Li  Li4  1  0.807  0.193  0.750  1.0
  Li  Li5  1  0.193  0.807  0.250  1.0
  Fe  Fe6  1  0.571  0.164  0.103  1.0
  Fe  Fe7  1  0.429  0.836  0.897  1.0
  Fe  Fe8  1  0.836  0.429  0.397  1.0
  Fe  Fe9  1  0.164  0.571  0.603  1.0
  N  N10  1  0.410  0.590  0.750  1.0
  N  N11  1  0.590  0.410  0.250  1.0
  N  N12  1  1.000  0.719  0.516  1.0
  N  N13  1  0.719  1.000  0.016  1.0
  N  N14  1  0.000  0.281  0.484  1.0
  N  N15  1  0.281  0.000  0.984  1.0
[/CIF]
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