The material described by Li3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one As(1) atom to form corner-sharing OLi3As tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one As(1) atom to form corner-sharing OLi3As tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one As(1) atom to form corner-sharing OLi3As tetrahedra. is represented by the CIF file [CIF]
data_Li3AsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.938
_cell_length_b   5.366
_cell_length_c   6.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.152
_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  0.005  0.165  0.500  1.0
  Li  Li1  1  0.505  0.835  0.000  1.0
  Li  Li2  1  0.004  0.669  0.752  1.0
  Li  Li3  1  0.504  0.331  0.748  1.0
  Li  Li4  1  0.504  0.331  0.252  1.0
  Li  Li5  1  0.004  0.669  0.248  1.0
  As  As6  1  0.497  0.830  0.500  1.0
  As  As7  1  0.997  0.170  0.000  1.0
  O  O8  1  0.653  0.175  0.000  1.0
  O  O9  1  0.153  0.825  0.500  1.0
  O  O10  1  0.111  0.320  0.777  1.0
  O  O11  1  0.611  0.680  0.723  1.0
  O  O12  1  0.611  0.680  0.277  1.0
  O  O13  1  0.111  0.320  0.223  1.0
  O  O14  1  0.108  0.870  0.000  1.0
  O  O15  1  0.608  0.130  0.500  1.0
[/CIF]
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The material described by Li3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one As(1) atom to form corner-sharing OLi3As tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one As(1) atom to form corner-sharing OLi3As tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one As(1) atom to form corner-sharing OLi3As tetrahedra. is represented by the CIF file [CIF]
data_Li3AsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.938
_cell_length_b   5.366
_cell_length_c   6.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.152
_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  0.005  0.165  0.500  1.0
  Li  Li1  1  0.505  0.835  0.000  1.0
  Li  Li2  1  0.004  0.669  0.752  1.0
  Li  Li3  1  0.504  0.331  0.748  1.0
  Li  Li4  1  0.504  0.331  0.252  1.0
  Li  Li5  1  0.004  0.669  0.248  1.0
  As  As6  1  0.497  0.830  0.500  1.0
  As  As7  1  0.997  0.170  0.000  1.0
  O  O8  1  0.653  0.175  0.000  1.0
  O  O9  1  0.153  0.825  0.500  1.0
  O  O10  1  0.111  0.320  0.777  1.0
  O  O11  1  0.611  0.680  0.723  1.0
  O  O12  1  0.611  0.680  0.277  1.0
  O  O13  1  0.111  0.320  0.223  1.0
  O  O14  1  0.108  0.870  0.000  1.0
  O  O15  1  0.608  0.130  0.500  1.0
[/CIF]
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