The crystal structure described by LiBa3(AsO4)2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one O(2) atom. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a tetrahedral geometry to one O(1) and three equivalent O(3) atoms. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) and one As(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(3), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), two equivalent Ba(1), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Li(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.676
_cell_length_b   8.676
_cell_length_c   8.676
_cell_angle_alpha   39.530
_cell_angle_beta   39.530
_cell_angle_gamma   39.530
_symmetry_Int_Tables_number   1
_cell_volume   238.178
_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
  Ba  Ba0  1  0.787  0.787  0.787  1.0
  Ba  Ba1  1  0.221  0.221  0.221  1.0
  Ba  Ba2  1  0.987  0.987  0.987  1.0
  Li  Li3  1  0.102  0.102  0.102  1.0
  As  As4  1  0.596  0.596  0.596  1.0
  As  As5  1  0.404  0.404  0.404  1.0
  O  O6  1  0.668  0.668  0.668  1.0
  O  O7  1  0.323  0.323  0.323  1.0
  O  O8  1  0.730  0.730  0.251  1.0
  O  O9  1  0.730  0.251  0.730  1.0
  O  O10  1  0.251  0.730  0.730  1.0
  O  O11  1  0.277  0.758  0.277  1.0
  O  O12  1  0.277  0.277  0.758  1.0
  O  O13  1  0.758  0.277  0.277  1.0
[/CIF]
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The crystal structure described by LiBa3(AsO4)2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one O(2) atom. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a tetrahedral geometry to one O(1) and three equivalent O(3) atoms. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) and one As(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(3), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), two equivalent Ba(1), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Li(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.676
_cell_length_b   8.676
_cell_length_c   8.676
_cell_angle_alpha   39.530
_cell_angle_beta   39.530
_cell_angle_gamma   39.530
_symmetry_Int_Tables_number   1
_cell_volume   238.178
_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
  Ba  Ba0  1  0.787  0.787  0.787  1.0
  Ba  Ba1  1  0.221  0.221  0.221  1.0
  Ba  Ba2  1  0.987  0.987  0.987  1.0
  Li  Li3  1  0.102  0.102  0.102  1.0
  As  As4  1  0.596  0.596  0.596  1.0
  As  As5  1  0.404  0.404  0.404  1.0
  O  O6  1  0.668  0.668  0.668  1.0
  O  O7  1  0.323  0.323  0.323  1.0
  O  O8  1  0.730  0.730  0.251  1.0
  O  O9  1  0.730  0.251  0.730  1.0
  O  O10  1  0.251  0.730  0.730  1.0
  O  O11  1  0.277  0.758  0.277  1.0
  O  O12  1  0.277  0.277  0.758  1.0
  O  O13  1  0.758  0.277  0.277  1.0
[/CIF]
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