The compound described by Li5TiAs3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one As(1) and three equivalent As(2) atoms to form distorted LiAs4 tetrahedra that share corners with three equivalent Li(3)As4 tetrahedra, corners with three equivalent Ti(1)As4 tetrahedra, corners with five equivalent Li(1)As4 tetrahedra, corners with five equivalent Li(2)As4 tetrahedra,  an edgeedge with one Li(1)As4 tetrahedra,  an edgeedge with one Li(3)As4 tetrahedra,  an edgeedge with one Ti(1)As4 tetrahedra, and edges with three equivalent Li(2)As4 tetrahedra. In the second Li site, Li(2) is bonded to one As(1) and three equivalent As(2) atoms to form distorted LiAs4 tetrahedra that share corners with three equivalent Li(3)As4 tetrahedra, corners with three equivalent Ti(1)As4 tetrahedra, corners with five equivalent Li(1)As4 tetrahedra, corners with five equivalent Li(2)As4 tetrahedra,  an edgeedge with one Li(2)As4 tetrahedra,  an edgeedge with one Li(3)As4 tetrahedra,  an edgeedge with one Ti(1)As4 tetrahedra, and edges with three equivalent Li(1)As4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form distorted LiAs4 tetrahedra that share corners with two equivalent Li(3)As4 tetrahedra, corners with two equivalent Ti(1)As4 tetrahedra, corners with six equivalent Li(1)As4 tetrahedra, corners with six equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with two equivalent Ti(1)As4 tetrahedra. Ti(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form distorted TiAs4 tetrahedra that share corners with two equivalent Li(3)As4 tetrahedra, corners with two equivalent Ti(1)As4 tetrahedra, corners with six equivalent Li(1)As4 tetrahedra, corners with six equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with two equivalent Li(3)As4 tetrahedra. There are two inequivalent As sites. In the first As site, 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 Ti(1) atoms. In the second As site, As(2) is bonded in a body-centered cubic geometry to one Li(3), three equivalent Li(1), three equivalent Li(2), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Li5TiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.415
_cell_length_c   8.515
_cell_angle_alpha   73.342
_cell_angle_beta   73.342
_cell_angle_gamma   48.438
_symmetry_Int_Tables_number   1
_cell_volume   332.545
_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  0.416  0.929  0.923  1.0
  Li  Li1  1  0.071  0.584  0.577  1.0
  Li  Li2  1  0.427  0.916  0.404  1.0
  Li  Li3  1  0.929  0.416  0.423  1.0
  Li  Li4  1  0.084  0.573  0.096  1.0
  Li  Li5  1  0.731  0.269  0.750  1.0
  Li  Li6  1  0.916  0.427  0.904  1.0
  Li  Li7  1  0.573  0.084  0.596  1.0
  Li  Li8  1  0.269  0.731  0.250  1.0
  Li  Li9  1  0.584  0.071  0.077  1.0
  Ti  Ti10  1  0.765  0.235  0.250  1.0
  Ti  Ti11  1  0.235  0.765  0.750  1.0
  As  As12  1  0.000  0.000  0.500  1.0
  As  As13  1  0.687  0.623  0.173  1.0
  As  As14  1  0.000  0.000  0.000  1.0
  As  As15  1  0.313  0.377  0.827  1.0
  As  As16  1  0.623  0.687  0.673  1.0
  As  As17  1  0.377  0.313  0.327  1.0
[/CIF]
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The compound described by Li5TiAs3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one As(1) and three equivalent As(2) atoms to form distorted LiAs4 tetrahedra that share corners with three equivalent Li(3)As4 tetrahedra, corners with three equivalent Ti(1)As4 tetrahedra, corners with five equivalent Li(1)As4 tetrahedra, corners with five equivalent Li(2)As4 tetrahedra,  an edgeedge with one Li(1)As4 tetrahedra,  an edgeedge with one Li(3)As4 tetrahedra,  an edgeedge with one Ti(1)As4 tetrahedra, and edges with three equivalent Li(2)As4 tetrahedra. In the second Li site, Li(2) is bonded to one As(1) and three equivalent As(2) atoms to form distorted LiAs4 tetrahedra that share corners with three equivalent Li(3)As4 tetrahedra, corners with three equivalent Ti(1)As4 tetrahedra, corners with five equivalent Li(1)As4 tetrahedra, corners with five equivalent Li(2)As4 tetrahedra,  an edgeedge with one Li(2)As4 tetrahedra,  an edgeedge with one Li(3)As4 tetrahedra,  an edgeedge with one Ti(1)As4 tetrahedra, and edges with three equivalent Li(1)As4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form distorted LiAs4 tetrahedra that share corners with two equivalent Li(3)As4 tetrahedra, corners with two equivalent Ti(1)As4 tetrahedra, corners with six equivalent Li(1)As4 tetrahedra, corners with six equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with two equivalent Ti(1)As4 tetrahedra. Ti(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form distorted TiAs4 tetrahedra that share corners with two equivalent Li(3)As4 tetrahedra, corners with two equivalent Ti(1)As4 tetrahedra, corners with six equivalent Li(1)As4 tetrahedra, corners with six equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with two equivalent Li(3)As4 tetrahedra. There are two inequivalent As sites. In the first As site, 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 Ti(1) atoms. In the second As site, As(2) is bonded in a body-centered cubic geometry to one Li(3), three equivalent Li(1), three equivalent Li(2), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Li5TiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.415
_cell_length_c   8.515
_cell_angle_alpha   73.342
_cell_angle_beta   73.342
_cell_angle_gamma   48.438
_symmetry_Int_Tables_number   1
_cell_volume   332.545
_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  0.416  0.929  0.923  1.0
  Li  Li1  1  0.071  0.584  0.577  1.0
  Li  Li2  1  0.427  0.916  0.404  1.0
  Li  Li3  1  0.929  0.416  0.423  1.0
  Li  Li4  1  0.084  0.573  0.096  1.0
  Li  Li5  1  0.731  0.269  0.750  1.0
  Li  Li6  1  0.916  0.427  0.904  1.0
  Li  Li7  1  0.573  0.084  0.596  1.0
  Li  Li8  1  0.269  0.731  0.250  1.0
  Li  Li9  1  0.584  0.071  0.077  1.0
  Ti  Ti10  1  0.765  0.235  0.250  1.0
  Ti  Ti11  1  0.235  0.765  0.750  1.0
  As  As12  1  0.000  0.000  0.500  1.0
  As  As13  1  0.687  0.623  0.173  1.0
  As  As14  1  0.000  0.000  0.000  1.0
  As  As15  1  0.313  0.377  0.827  1.0
  As  As16  1  0.623  0.687  0.673  1.0
  As  As17  1  0.377  0.313  0.327  1.0
[/CIF]
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