The compound described by Li3MnAs2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent As(1) atoms to form LiAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Li(3)Mn4As4 tetrahedra, corners with eight equivalent Mn(1)Li6As4 tetrahedra, edges with two equivalent Li(3)Mn4As4 tetrahedra, and edges with four equivalent Li(2)Mn2As4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent Mn(1) and four equivalent As(1) atoms to form distorted LiMn2As4 tetrahedra that share corners with four equivalent Mn(1)Li6As4 tetrahedra, corners with six equivalent Li(2)Mn2As4 tetrahedra, edges with two equivalent Mn(1)Li6As4 tetrahedra, edges with four equivalent Li(1)As4 tetrahedra, and edges with eight equivalent Li(3)Mn4As4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent Mn(1) and four equivalent As(1) atoms to form distorted LiMn4As4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Li(3)Mn4As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, edges with four equivalent Mn(1)Li6As4 tetrahedra, edges with eight equivalent Li(2)Mn2As4 tetrahedra, and faces with four equivalent Li(3)Mn4As4 tetrahedra. Mn(1) is bonded to two equivalent Li(2), four equivalent Li(3), and four equivalent As(1) atoms to form distorted MnLi6As4 tetrahedra that share corners with four equivalent Li(2)Mn2As4 tetrahedra, corners with six equivalent Mn(1)Li6As4 tetrahedra, corners with eight equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)Mn2As4 tetrahedra, edges with four equivalent Li(3)Mn4As4 tetrahedra, and faces with four equivalent Mn(1)Li6As4 tetrahedra. As(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Li3MnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   4.226
_cell_length_c   6.018
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.465
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  As  As4  1  0.000  0.500  0.268  1.0
  As  As5  1  0.500  0.000  0.732  1.0
[/CIF]
.
The compound described by Li3MnAs2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent As(1) atoms to form LiAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Li(3)Mn4As4 tetrahedra, corners with eight equivalent Mn(1)Li6As4 tetrahedra, edges with two equivalent Li(3)Mn4As4 tetrahedra, and edges with four equivalent Li(2)Mn2As4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent Mn(1) and four equivalent As(1) atoms to form distorted LiMn2As4 tetrahedra that share corners with four equivalent Mn(1)Li6As4 tetrahedra, corners with six equivalent Li(2)Mn2As4 tetrahedra, edges with two equivalent Mn(1)Li6As4 tetrahedra, edges with four equivalent Li(1)As4 tetrahedra, and edges with eight equivalent Li(3)Mn4As4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent Mn(1) and four equivalent As(1) atoms to form distorted LiMn4As4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Li(3)Mn4As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, edges with four equivalent Mn(1)Li6As4 tetrahedra, edges with eight equivalent Li(2)Mn2As4 tetrahedra, and faces with four equivalent Li(3)Mn4As4 tetrahedra. Mn(1) is bonded to two equivalent Li(2), four equivalent Li(3), and four equivalent As(1) atoms to form distorted MnLi6As4 tetrahedra that share corners with four equivalent Li(2)Mn2As4 tetrahedra, corners with six equivalent Mn(1)Li6As4 tetrahedra, corners with eight equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)Mn2As4 tetrahedra, edges with four equivalent Li(3)Mn4As4 tetrahedra, and faces with four equivalent Mn(1)Li6As4 tetrahedra. As(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Li3MnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   4.226
_cell_length_c   6.018
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.465
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  As  As4  1  0.000  0.500  0.268  1.0
  As  As5  1  0.500  0.000  0.732  1.0
[/CIF]
.