The structure described by Li2Ca3N6 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form distorted face-sharing LiN6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one N(3), three equivalent N(1), and four equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(1), three equivalent Ca(2), and one N(2) atom. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Ca(2), and one N(1) atom. In the third N site, N(3) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(2), three equivalent Ca(1), and one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ca3N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.177
_cell_length_b   8.177
_cell_length_c   4.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.838
_symmetry_Int_Tables_number   1
_cell_volume   278.979
_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
  Li  Li0  1  0.339  0.661  0.500  1.0
  Li  Li1  1  0.339  0.661  0.000  1.0
  Li  Li2  1  0.661  0.339  0.500  1.0
  Li  Li3  1  0.661  0.339  0.000  1.0
  Ca  Ca4  1  0.318  0.318  0.750  1.0
  Ca  Ca5  1  0.682  0.682  0.250  1.0
  Ca  Ca6  1  0.003  0.679  0.750  1.0
  Ca  Ca7  1  0.321  0.997  0.250  1.0
  Ca  Ca8  1  0.997  0.321  0.250  1.0
  Ca  Ca9  1  0.679  0.003  0.750  1.0
  N  N10  1  0.461  0.114  0.750  1.0
  N  N11  1  0.886  0.539  0.250  1.0
  N  N12  1  0.539  0.886  0.250  1.0
  N  N13  1  0.114  0.461  0.750  1.0
  N  N14  1  0.932  0.335  0.750  1.0
  N  N15  1  0.665  0.068  0.250  1.0
  N  N16  1  0.068  0.665  0.250  1.0
  N  N17  1  0.335  0.932  0.750  1.0
  N  N18  1  0.658  0.565  0.750  1.0
  N  N19  1  0.435  0.342  0.250  1.0
  N  N20  1  0.342  0.435  0.250  1.0
  N  N21  1  0.565  0.658  0.750  1.0
[/CIF]
.
The structure described by Li2Ca3N6 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form distorted face-sharing LiN6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one N(3), three equivalent N(1), and four equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(1), three equivalent Ca(2), and one N(2) atom. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Ca(2), and one N(1) atom. In the third N site, N(3) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(2), three equivalent Ca(1), and one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ca3N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.177
_cell_length_b   8.177
_cell_length_c   4.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.838
_symmetry_Int_Tables_number   1
_cell_volume   278.979
_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
  Li  Li0  1  0.339  0.661  0.500  1.0
  Li  Li1  1  0.339  0.661  0.000  1.0
  Li  Li2  1  0.661  0.339  0.500  1.0
  Li  Li3  1  0.661  0.339  0.000  1.0
  Ca  Ca4  1  0.318  0.318  0.750  1.0
  Ca  Ca5  1  0.682  0.682  0.250  1.0
  Ca  Ca6  1  0.003  0.679  0.750  1.0
  Ca  Ca7  1  0.321  0.997  0.250  1.0
  Ca  Ca8  1  0.997  0.321  0.250  1.0
  Ca  Ca9  1  0.679  0.003  0.750  1.0
  N  N10  1  0.461  0.114  0.750  1.0
  N  N11  1  0.886  0.539  0.250  1.0
  N  N12  1  0.539  0.886  0.250  1.0
  N  N13  1  0.114  0.461  0.750  1.0
  N  N14  1  0.932  0.335  0.750  1.0
  N  N15  1  0.665  0.068  0.250  1.0
  N  N16  1  0.068  0.665  0.250  1.0
  N  N17  1  0.335  0.932  0.750  1.0
  N  N18  1  0.658  0.565  0.750  1.0
  N  N19  1  0.435  0.342  0.250  1.0
  N  N20  1  0.342  0.435  0.250  1.0
  N  N21  1  0.565  0.658  0.750  1.0
[/CIF]
.