The material structure described by LiBa3(AsO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(7), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one As(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), 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(2), one Ba(3), and one As(1) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one As(1) atom to form distorted corner-sharing OBa4As square pyramids. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one As(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom. is represented by the CIF card [CIF]
data_Ba3Li(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.918
_cell_length_b   8.873
_cell_length_c   7.900
_cell_angle_alpha   43.016
_cell_angle_beta   42.180
_cell_angle_gamma   43.045
_symmetry_Int_Tables_number   1
_cell_volume   231.556
_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  0.774  0.861  0.776  1.0
  Ba  Ba1  1  0.194  0.248  0.196  1.0
  Ba  Ba2  1  0.031  0.896  0.039  1.0
  Li  Li3  1  0.867  0.418  0.862  1.0
  As  As4  1  0.619  0.557  0.621  1.0
  As  As5  1  0.403  0.420  0.400  1.0
  O  O6  1  0.658  0.732  0.651  1.0
  O  O7  1  0.299  0.392  0.298  1.0
  O  O8  1  0.747  0.687  0.258  1.0
  O  O9  1  0.727  0.227  0.732  1.0
  O  O10  1  0.257  0.693  0.743  1.0
  O  O11  1  0.290  0.722  0.286  1.0
  O  O12  1  0.255  0.278  0.760  1.0
  O  O13  1  0.761  0.277  0.253  1.0
[/CIF]
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The material structure described by LiBa3(AsO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(7), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one As(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), 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(2), one Ba(3), and one As(1) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one As(1) atom to form distorted corner-sharing OBa4As square pyramids. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one As(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom. is represented by the CIF card [CIF]
data_Ba3Li(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.918
_cell_length_b   8.873
_cell_length_c   7.900
_cell_angle_alpha   43.016
_cell_angle_beta   42.180
_cell_angle_gamma   43.045
_symmetry_Int_Tables_number   1
_cell_volume   231.556
_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  0.774  0.861  0.776  1.0
  Ba  Ba1  1  0.194  0.248  0.196  1.0
  Ba  Ba2  1  0.031  0.896  0.039  1.0
  Li  Li3  1  0.867  0.418  0.862  1.0
  As  As4  1  0.619  0.557  0.621  1.0
  As  As5  1  0.403  0.420  0.400  1.0
  O  O6  1  0.658  0.732  0.651  1.0
  O  O7  1  0.299  0.392  0.298  1.0
  O  O8  1  0.747  0.687  0.258  1.0
  O  O9  1  0.727  0.227  0.732  1.0
  O  O10  1  0.257  0.693  0.743  1.0
  O  O11  1  0.290  0.722  0.286  1.0
  O  O12  1  0.255  0.278  0.760  1.0
  O  O13  1  0.761  0.277  0.253  1.0
[/CIF]
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