The material described by Li2CaN2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent N(1) atoms to form LiN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-54°. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. N(1) is bonded to four equivalent Li(1) and three equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing NLi4Ca3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li2CaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.483
_cell_length_b   3.483
_cell_length_c   5.770
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   60.616
_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
  Li  Li0  1  0.667  0.333  0.884  1.0
  Li  Li1  1  0.333  0.667  0.116  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.667  0.333  0.244  1.0
  N  N4  1  0.333  0.667  0.756  1.0
[/CIF]
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The material described by Li2CaN2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent N(1) atoms to form LiN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-54°. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. N(1) is bonded to four equivalent Li(1) and three equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing NLi4Ca3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li2CaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.483
_cell_length_b   3.483
_cell_length_c   5.770
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   60.616
_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
  Li  Li0  1  0.667  0.333  0.884  1.0
  Li  Li1  1  0.333  0.667  0.116  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.667  0.333  0.244  1.0
  N  N4  1  0.333  0.667  0.756  1.0
[/CIF]
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