The compound described by Li3MnAs2 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent As(1) atoms. In the second Li site, Li(2) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra and edges with four equivalent Mn(1)As4 tetrahedra. Mn(1) is bonded to four equivalent As(1) atoms to form distorted MnAs4 tetrahedra that share corners with four equivalent Mn(1)As4 tetrahedra and edges with four equivalent Li(2)As4 tetrahedra. As(1) is bonded in a body-centered cubic geometry to two equivalent Li(2), four equivalent Li(1), 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   4.109
_cell_length_b   4.109
_cell_length_c   11.688
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.349
_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  0.500  0.500  0.748  1.0
  Li  Li1  1  0.000  0.000  0.752  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.000  0.248  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.252  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  As  As8  1  0.000  0.500  0.108  1.0
  As  As9  1  0.000  0.500  0.608  1.0
  As  As10  1  0.500  0.000  0.892  1.0
  As  As11  1  0.500  0.000  0.392  1.0
[/CIF]
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The compound described by Li3MnAs2 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent As(1) atoms. In the second Li site, Li(2) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra and edges with four equivalent Mn(1)As4 tetrahedra. Mn(1) is bonded to four equivalent As(1) atoms to form distorted MnAs4 tetrahedra that share corners with four equivalent Mn(1)As4 tetrahedra and edges with four equivalent Li(2)As4 tetrahedra. As(1) is bonded in a body-centered cubic geometry to two equivalent Li(2), four equivalent Li(1), 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   4.109
_cell_length_b   4.109
_cell_length_c   11.688
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.349
_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  0.500  0.500  0.748  1.0
  Li  Li1  1  0.000  0.000  0.752  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.000  0.248  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.252  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  As  As8  1  0.000  0.500  0.108  1.0
  As  As9  1  0.000  0.500  0.608  1.0
  As  As10  1  0.500  0.000  0.892  1.0
  As  As11  1  0.500  0.000  0.392  1.0
[/CIF]
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