The crystal structure described by Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. In the second Sr site, Sr(2) is bonded in a square co-planar geometry to four equivalent N(1) atoms. Ni(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ni(1) atoms to form distorted NSr4Ni2 octahedra that share corners with two equivalent N(1)Sr4Ni2 octahedra, corners with four equivalent N(2)SrLi3Ni2 octahedra, and edges with three equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(1), one Sr(1), and two equivalent Ni(1) atoms to form distorted NSrLi3Ni2 octahedra that share corners with three equivalent N(2)SrLi3Ni2 octahedra and corners with four equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Li3(NiN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.336
_cell_length_b   9.336
_cell_length_c   9.336
_cell_angle_alpha   154.928
_cell_angle_beta   135.572
_cell_angle_gamma   51.691
_symmetry_Int_Tables_number   1
_cell_volume   240.423
_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
  Sr  Sr0  1  0.782  0.782  0.000  1.0
  Sr  Sr1  1  0.218  0.218  0.000  1.0
  Sr  Sr2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.616  0.116  0.500  1.0
  Li  Li4  1  0.384  0.884  0.500  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.630  0.380  0.250  1.0
  Ni  Ni7  1  0.130  0.380  0.750  1.0
  Ni  Ni8  1  0.370  0.620  0.750  1.0
  Ni  Ni9  1  0.870  0.620  0.250  1.0
  N  N10  1  0.884  0.384  0.500  1.0
  N  N11  1  0.116  0.616  0.500  1.0
  N  N12  1  0.379  0.379  0.000  1.0
  N  N13  1  0.621  0.621  0.000  1.0
[/CIF]
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The crystal structure described by Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. In the second Sr site, Sr(2) is bonded in a square co-planar geometry to four equivalent N(1) atoms. Ni(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ni(1) atoms to form distorted NSr4Ni2 octahedra that share corners with two equivalent N(1)Sr4Ni2 octahedra, corners with four equivalent N(2)SrLi3Ni2 octahedra, and edges with three equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(1), one Sr(1), and two equivalent Ni(1) atoms to form distorted NSrLi3Ni2 octahedra that share corners with three equivalent N(2)SrLi3Ni2 octahedra and corners with four equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Li3(NiN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.336
_cell_length_b   9.336
_cell_length_c   9.336
_cell_angle_alpha   154.928
_cell_angle_beta   135.572
_cell_angle_gamma   51.691
_symmetry_Int_Tables_number   1
_cell_volume   240.423
_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
  Sr  Sr0  1  0.782  0.782  0.000  1.0
  Sr  Sr1  1  0.218  0.218  0.000  1.0
  Sr  Sr2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.616  0.116  0.500  1.0
  Li  Li4  1  0.384  0.884  0.500  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.630  0.380  0.250  1.0
  Ni  Ni7  1  0.130  0.380  0.750  1.0
  Ni  Ni8  1  0.370  0.620  0.750  1.0
  Ni  Ni9  1  0.870  0.620  0.250  1.0
  N  N10  1  0.884  0.384  0.500  1.0
  N  N11  1  0.116  0.616  0.500  1.0
  N  N12  1  0.379  0.379  0.000  1.0
  N  N13  1  0.621  0.621  0.000  1.0
[/CIF]
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