The material structure described by LiBa3(AsO4)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. As(1) is bonded in a trigonal pyramidal geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one Ba(2), and one As(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), three equivalent Ba(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Ba3Li(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.846
_cell_length_b   7.688
_cell_length_c   7.846
_cell_angle_alpha   46.158
_cell_angle_beta   47.507
_cell_angle_gamma   46.158
_symmetry_Int_Tables_number   1
_cell_volume   228.123
_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  0.801  0.792  0.790  1.0
  Ba  Ba1  1  0.210  0.208  0.199  1.0
  Ba  Ba2  1  0.919  0.000  0.081  1.0
  Li  Li3  1  0.384  0.000  0.616  1.0
  As  As4  1  0.581  0.582  0.578  1.0
  As  As5  1  0.422  0.418  0.419  1.0
  O  O6  1  0.694  0.681  0.621  1.0
  O  O7  1  0.379  0.319  0.306  1.0
  O  O8  1  0.737  0.702  0.239  1.0
  O  O9  1  0.682  0.236  0.776  1.0
  O  O10  1  0.247  0.802  0.687  1.0
  O  O11  1  0.224  0.764  0.318  1.0
  O  O12  1  0.313  0.198  0.753  1.0
  O  O13  1  0.761  0.298  0.263  1.0
[/CIF]
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The material structure described by LiBa3(AsO4)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. As(1) is bonded in a trigonal pyramidal geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one Ba(2), and one As(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), three equivalent Ba(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Ba3Li(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.846
_cell_length_b   7.688
_cell_length_c   7.846
_cell_angle_alpha   46.158
_cell_angle_beta   47.507
_cell_angle_gamma   46.158
_symmetry_Int_Tables_number   1
_cell_volume   228.123
_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  0.801  0.792  0.790  1.0
  Ba  Ba1  1  0.210  0.208  0.199  1.0
  Ba  Ba2  1  0.919  0.000  0.081  1.0
  Li  Li3  1  0.384  0.000  0.616  1.0
  As  As4  1  0.581  0.582  0.578  1.0
  As  As5  1  0.422  0.418  0.419  1.0
  O  O6  1  0.694  0.681  0.621  1.0
  O  O7  1  0.379  0.319  0.306  1.0
  O  O8  1  0.737  0.702  0.239  1.0
  O  O9  1  0.682  0.236  0.776  1.0
  O  O10  1  0.247  0.802  0.687  1.0
  O  O11  1  0.224  0.764  0.318  1.0
  O  O12  1  0.313  0.198  0.753  1.0
  O  O13  1  0.761  0.298  0.263  1.0
[/CIF]
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