The material structure described by Li3As crystallizes in the trigonal P-3c1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(3) and six equivalent As(1) atoms to form face-sharing LiLi6As6 cuboctahedra. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent As(1) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Li(1) and four equivalent As(1) atoms. As(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and eight equivalent Li(3) atoms. is represented by the CIF file [CIF]
data_Li3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.498
_cell_length_b   7.499
_cell_length_c   7.465
_cell_angle_alpha   90.004
_cell_angle_beta   89.997
_cell_angle_gamma   119.990
_symmetry_Int_Tables_number   1
_cell_volume   363.531
_cell_formula_units_Z   6
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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.333  0.667  0.713  1.0
  Li  Li3  1  0.333  0.667  0.213  1.0
  Li  Li4  1  0.667  0.333  0.287  1.0
  Li  Li5  1  0.667  0.333  0.787  1.0
  Li  Li6  1  0.354  0.330  0.588  1.0
  Li  Li7  1  0.669  0.024  0.588  1.0
  Li  Li8  1  0.976  0.646  0.588  1.0
  Li  Li9  1  0.354  0.024  0.088  1.0
  Li  Li10  1  0.976  0.330  0.088  1.0
  Li  Li11  1  0.670  0.646  0.088  1.0
  Li  Li12  1  0.646  0.670  0.412  1.0
  Li  Li13  1  0.331  0.976  0.412  1.0
  Li  Li14  1  0.024  0.354  0.412  1.0
  Li  Li15  1  0.646  0.976  0.912  1.0
  Li  Li16  1  0.024  0.670  0.912  1.0
  Li  Li17  1  0.330  0.354  0.912  1.0
  As  As18  1  0.675  0.675  0.750  1.0
  As  As19  1  0.325  0.000  0.750  1.0
  As  As20  1  0.000  0.325  0.750  1.0
  As  As21  1  0.675  1.000  0.250  1.0
  As  As22  1  1.000  0.675  0.250  1.0
  As  As23  1  0.325  0.325  0.250  1.0
[/CIF]
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The material structure described by Li3As crystallizes in the trigonal P-3c1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(3) and six equivalent As(1) atoms to form face-sharing LiLi6As6 cuboctahedra. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent As(1) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Li(1) and four equivalent As(1) atoms. As(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and eight equivalent Li(3) atoms. is represented by the CIF file [CIF]
data_Li3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.498
_cell_length_b   7.499
_cell_length_c   7.465
_cell_angle_alpha   90.004
_cell_angle_beta   89.997
_cell_angle_gamma   119.990
_symmetry_Int_Tables_number   1
_cell_volume   363.531
_cell_formula_units_Z   6
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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.333  0.667  0.713  1.0
  Li  Li3  1  0.333  0.667  0.213  1.0
  Li  Li4  1  0.667  0.333  0.287  1.0
  Li  Li5  1  0.667  0.333  0.787  1.0
  Li  Li6  1  0.354  0.330  0.588  1.0
  Li  Li7  1  0.669  0.024  0.588  1.0
  Li  Li8  1  0.976  0.646  0.588  1.0
  Li  Li9  1  0.354  0.024  0.088  1.0
  Li  Li10  1  0.976  0.330  0.088  1.0
  Li  Li11  1  0.670  0.646  0.088  1.0
  Li  Li12  1  0.646  0.670  0.412  1.0
  Li  Li13  1  0.331  0.976  0.412  1.0
  Li  Li14  1  0.024  0.354  0.412  1.0
  Li  Li15  1  0.646  0.976  0.912  1.0
  Li  Li16  1  0.024  0.670  0.912  1.0
  Li  Li17  1  0.330  0.354  0.912  1.0
  As  As18  1  0.675  0.675  0.750  1.0
  As  As19  1  0.325  0.000  0.750  1.0
  As  As20  1  0.000  0.325  0.750  1.0
  As  As21  1  0.675  1.000  0.250  1.0
  As  As22  1  1.000  0.675  0.250  1.0
  As  As23  1  0.325  0.325  0.250  1.0
[/CIF]
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