The material structure described by LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_LiBi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   4.621
_cell_length_c   9.081
_cell_angle_alpha   62.207
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.241
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Bi  Bi2  1  0.500  0.000  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.500  1.0
  B  B4  1  0.139  0.736  0.260  1.0
  B  B5  1  0.639  0.264  0.240  1.0
  B  B6  1  0.361  0.736  0.760  1.0
  B  B7  1  0.861  0.264  0.740  1.0
  O  O8  1  0.446  0.011  0.763  1.0
  O  O9  1  0.188  0.758  0.105  1.0
  O  O10  1  0.184  0.454  0.406  1.0
  O  O11  1  0.684  0.546  0.094  1.0
  O  O12  1  0.688  0.242  0.395  1.0
  O  O13  1  0.946  0.989  0.737  1.0
  O  O14  1  0.054  0.011  0.263  1.0
  O  O15  1  0.312  0.758  0.605  1.0
  O  O16  1  0.316  0.454  0.906  1.0
  O  O17  1  0.816  0.546  0.594  1.0
  O  O18  1  0.812  0.242  0.895  1.0
  O  O19  1  0.554  0.989  0.237  1.0
[/CIF]
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The material structure described by LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_LiBi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   4.621
_cell_length_c   9.081
_cell_angle_alpha   62.207
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.241
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Bi  Bi2  1  0.500  0.000  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.500  1.0
  B  B4  1  0.139  0.736  0.260  1.0
  B  B5  1  0.639  0.264  0.240  1.0
  B  B6  1  0.361  0.736  0.760  1.0
  B  B7  1  0.861  0.264  0.740  1.0
  O  O8  1  0.446  0.011  0.763  1.0
  O  O9  1  0.188  0.758  0.105  1.0
  O  O10  1  0.184  0.454  0.406  1.0
  O  O11  1  0.684  0.546  0.094  1.0
  O  O12  1  0.688  0.242  0.395  1.0
  O  O13  1  0.946  0.989  0.737  1.0
  O  O14  1  0.054  0.011  0.263  1.0
  O  O15  1  0.312  0.758  0.605  1.0
  O  O16  1  0.316  0.454  0.906  1.0
  O  O17  1  0.816  0.546  0.594  1.0
  O  O18  1  0.812  0.242  0.895  1.0
  O  O19  1  0.554  0.989  0.237  1.0
[/CIF]
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