The material described by LiCaAlN2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted LiN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with two equivalent Li(1)N4 tetrahedra, corners with four equivalent Al(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra,  an edgeedge with one Li(1)N4 tetrahedra, and edges with two equivalent Al(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-63°. Ca(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with six equivalent Li(1)N4 tetrahedra, corners with six equivalent Al(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, edges with three equivalent Li(1)N4 tetrahedra, and edges with three equivalent Al(1)N4 tetrahedra. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with two equivalent Al(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra,  an edgeedge with one Al(1)N4 tetrahedra, and edges with two equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-61°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), three equivalent Ca(1), and two equivalent Al(1) atoms. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), three equivalent Ca(1), and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_LiCaAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.900
_cell_length_b   5.790
_cell_length_c   5.829
_cell_angle_alpha   89.736
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.858
_cell_formula_units_Z   4
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  0.598  0.632  0.908  1.0
  Li  Li1  1  0.098  0.368  0.592  1.0
  Li  Li2  1  0.402  0.368  0.092  1.0
  Li  Li3  1  0.902  0.632  0.408  1.0
  Ca  Ca4  1  0.872  0.973  0.741  1.0
  Ca  Ca5  1  0.372  0.027  0.759  1.0
  Ca  Ca6  1  0.128  0.027  0.259  1.0
  Ca  Ca7  1  0.628  0.973  0.241  1.0
  Al  Al8  1  0.640  0.379  0.573  1.0
  Al  Al9  1  0.140  0.621  0.927  1.0
  Al  Al10  1  0.360  0.621  0.427  1.0
  Al  Al11  1  0.860  0.379  0.073  1.0
  N  N12  1  0.147  0.732  0.607  1.0
  N  N13  1  0.647  0.268  0.893  1.0
  N  N14  1  0.853  0.268  0.393  1.0
  N  N15  1  0.353  0.732  0.107  1.0
  N  N16  1  0.607  0.712  0.565  1.0
  N  N17  1  0.107  0.288  0.935  1.0
  N  N18  1  0.393  0.288  0.435  1.0
  N  N19  1  0.893  0.712  0.065  1.0
[/CIF]
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The material described by LiCaAlN2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted LiN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with two equivalent Li(1)N4 tetrahedra, corners with four equivalent Al(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra,  an edgeedge with one Li(1)N4 tetrahedra, and edges with two equivalent Al(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-63°. Ca(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with six equivalent Li(1)N4 tetrahedra, corners with six equivalent Al(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, edges with three equivalent Li(1)N4 tetrahedra, and edges with three equivalent Al(1)N4 tetrahedra. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with two equivalent Al(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra,  an edgeedge with one Al(1)N4 tetrahedra, and edges with two equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-61°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), three equivalent Ca(1), and two equivalent Al(1) atoms. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), three equivalent Ca(1), and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_LiCaAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.900
_cell_length_b   5.790
_cell_length_c   5.829
_cell_angle_alpha   89.736
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.858
_cell_formula_units_Z   4
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  0.598  0.632  0.908  1.0
  Li  Li1  1  0.098  0.368  0.592  1.0
  Li  Li2  1  0.402  0.368  0.092  1.0
  Li  Li3  1  0.902  0.632  0.408  1.0
  Ca  Ca4  1  0.872  0.973  0.741  1.0
  Ca  Ca5  1  0.372  0.027  0.759  1.0
  Ca  Ca6  1  0.128  0.027  0.259  1.0
  Ca  Ca7  1  0.628  0.973  0.241  1.0
  Al  Al8  1  0.640  0.379  0.573  1.0
  Al  Al9  1  0.140  0.621  0.927  1.0
  Al  Al10  1  0.360  0.621  0.427  1.0
  Al  Al11  1  0.860  0.379  0.073  1.0
  N  N12  1  0.147  0.732  0.607  1.0
  N  N13  1  0.647  0.268  0.893  1.0
  N  N14  1  0.853  0.268  0.393  1.0
  N  N15  1  0.353  0.732  0.107  1.0
  N  N16  1  0.607  0.712  0.565  1.0
  N  N17  1  0.107  0.288  0.935  1.0
  N  N18  1  0.393  0.288  0.435  1.0
  N  N19  1  0.893  0.712  0.065  1.0
[/CIF]
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