The material structure described by Li3CaMnN3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 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, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-55°. 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 three equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. Mn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to four equivalent Li(1), two equivalent Ca(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CaMnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.041
_cell_length_b   7.041
_cell_length_c   7.041
_cell_angle_alpha   48.227
_cell_angle_beta   48.227
_cell_angle_gamma   48.227
_symmetry_Int_Tables_number   1
_cell_volume   177.931
_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  0.479  0.895  0.240  1.0
  Li  Li1  1  0.895  0.240  0.479  1.0
  Li  Li2  1  0.760  0.521  0.105  1.0
  Li  Li3  1  0.521  0.105  0.760  1.0
  Li  Li4  1  0.105  0.760  0.521  1.0
  Li  Li5  1  0.240  0.479  0.895  1.0
  Ca  Ca6  1  0.337  0.337  0.337  1.0
  Ca  Ca7  1  0.663  0.663  0.663  1.0
  Mn  Mn8  1  0.935  0.935  0.935  1.0
  Mn  Mn9  1  0.065  0.065  0.065  1.0
  N  N10  1  0.216  0.908  0.617  1.0
  N  N11  1  0.617  0.216  0.908  1.0
  N  N12  1  0.784  0.092  0.383  1.0
  N  N13  1  0.092  0.383  0.784  1.0
  N  N14  1  0.383  0.784  0.092  1.0
  N  N15  1  0.908  0.617  0.216  1.0
[/CIF]
.
The material structure described by Li3CaMnN3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 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, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-55°. 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 three equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. Mn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to four equivalent Li(1), two equivalent Ca(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CaMnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.041
_cell_length_b   7.041
_cell_length_c   7.041
_cell_angle_alpha   48.227
_cell_angle_beta   48.227
_cell_angle_gamma   48.227
_symmetry_Int_Tables_number   1
_cell_volume   177.931
_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  0.479  0.895  0.240  1.0
  Li  Li1  1  0.895  0.240  0.479  1.0
  Li  Li2  1  0.760  0.521  0.105  1.0
  Li  Li3  1  0.521  0.105  0.760  1.0
  Li  Li4  1  0.105  0.760  0.521  1.0
  Li  Li5  1  0.240  0.479  0.895  1.0
  Ca  Ca6  1  0.337  0.337  0.337  1.0
  Ca  Ca7  1  0.663  0.663  0.663  1.0
  Mn  Mn8  1  0.935  0.935  0.935  1.0
  Mn  Mn9  1  0.065  0.065  0.065  1.0
  N  N10  1  0.216  0.908  0.617  1.0
  N  N11  1  0.617  0.216  0.908  1.0
  N  N12  1  0.784  0.092  0.383  1.0
  N  N13  1  0.092  0.383  0.784  1.0
  N  N14  1  0.383  0.784  0.092  1.0
  N  N15  1  0.908  0.617  0.216  1.0
[/CIF]
.