The structure described by Li4Ca2Mg(SiN3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form LiN4 tetrahedra that share corners with four equivalent Ca(1)N6 octahedra, corners with three equivalent Li(1)N4 tetrahedra, corners with three equivalent Si(1)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra,  an edgeedge with one Si(1)N4 tetrahedra, and edges with two equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-64°. Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with four equivalent Si(1)N4 tetrahedra, corners with eight equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, edges with two equivalent Si(1)N4 tetrahedra, and edges with four equivalent Li(1)N4 tetrahedra. Mg(1) is bonded in a distorted square co-planar geometry to four equivalent N(2) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form SiN4 tetrahedra that share corners with four equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra,  an edgeedge with one Si(1)N4 tetrahedra, and edges with two equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-45°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Ca(1), and two equivalent Si(1) atoms. In the second N site, N(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), two equivalent Ca(1), one Mg(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_Li4Ca2Mg(SiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.738
_cell_length_c   5.643
_cell_angle_alpha   87.452
_cell_angle_beta   87.452
_cell_angle_gamma   117.792
_symmetry_Int_Tables_number   1
_cell_volume   163.769
_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  0.990  0.332  0.375  1.0
  Li  Li1  1  0.332  0.990  0.375  1.0
  Li  Li2  1  0.010  0.668  0.625  1.0
  Li  Li3  1  0.668  0.010  0.625  1.0
  Ca  Ca4  1  0.322  0.678  0.000  1.0
  Ca  Ca5  1  0.678  0.322  0.000  1.0
  Mg  Mg6  1  0.000  0.000  0.000  1.0
  Si  Si7  1  0.322  0.322  0.633  1.0
  Si  Si8  1  0.678  0.678  0.367  1.0
  N  N9  1  0.622  0.622  0.687  1.0
  N  N10  1  0.378  0.378  0.313  1.0
  N  N11  1  0.033  0.323  0.748  1.0
  N  N12  1  0.323  0.033  0.748  1.0
  N  N13  1  0.967  0.677  0.252  1.0
  N  N14  1  0.677  0.967  0.252  1.0
[/CIF]
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The structure described by Li4Ca2Mg(SiN3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form LiN4 tetrahedra that share corners with four equivalent Ca(1)N6 octahedra, corners with three equivalent Li(1)N4 tetrahedra, corners with three equivalent Si(1)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra,  an edgeedge with one Si(1)N4 tetrahedra, and edges with two equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-64°. Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with four equivalent Si(1)N4 tetrahedra, corners with eight equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, edges with two equivalent Si(1)N4 tetrahedra, and edges with four equivalent Li(1)N4 tetrahedra. Mg(1) is bonded in a distorted square co-planar geometry to four equivalent N(2) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form SiN4 tetrahedra that share corners with four equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra,  an edgeedge with one Si(1)N4 tetrahedra, and edges with two equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-45°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Ca(1), and two equivalent Si(1) atoms. In the second N site, N(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), two equivalent Ca(1), one Mg(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_Li4Ca2Mg(SiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.738
_cell_length_c   5.643
_cell_angle_alpha   87.452
_cell_angle_beta   87.452
_cell_angle_gamma   117.792
_symmetry_Int_Tables_number   1
_cell_volume   163.769
_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  0.990  0.332  0.375  1.0
  Li  Li1  1  0.332  0.990  0.375  1.0
  Li  Li2  1  0.010  0.668  0.625  1.0
  Li  Li3  1  0.668  0.010  0.625  1.0
  Ca  Ca4  1  0.322  0.678  0.000  1.0
  Ca  Ca5  1  0.678  0.322  0.000  1.0
  Mg  Mg6  1  0.000  0.000  0.000  1.0
  Si  Si7  1  0.322  0.322  0.633  1.0
  Si  Si8  1  0.678  0.678  0.367  1.0
  N  N9  1  0.622  0.622  0.687  1.0
  N  N10  1  0.378  0.378  0.313  1.0
  N  N11  1  0.033  0.323  0.748  1.0
  N  N12  1  0.323  0.033  0.748  1.0
  N  N13  1  0.967  0.677  0.252  1.0
  N  N14  1  0.677  0.967  0.252  1.0
[/CIF]
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