The compound described by Li5BO4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one B(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), four equivalent Li(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi5B octahedra. The corner-sharing octahedral tilt angles range from 57-68°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), four equivalent Li(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li5BO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.575
_cell_length_b   5.975
_cell_length_c   6.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.478
_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  0.258  0.760  0.802  1.0
  Li  Li1  1  0.258  0.240  0.802  1.0
  Li  Li2  1  0.822  0.500  0.000  1.0
  Li  Li3  1  0.258  0.760  0.198  1.0
  Li  Li4  1  0.258  0.240  0.198  1.0
  Li  Li5  1  0.742  0.740  0.302  1.0
  Li  Li6  1  0.742  0.260  0.302  1.0
  Li  Li7  1  0.178  0.000  0.500  1.0
  Li  Li8  1  0.742  0.740  0.698  1.0
  Li  Li9  1  0.742  0.260  0.698  1.0
  B  B10  1  0.779  0.000  0.000  1.0
  B  B11  1  0.221  0.500  0.500  1.0
  O  O12  1  0.967  0.000  0.792  1.0
  O  O13  1  0.595  0.787  0.000  1.0
  O  O14  1  0.595  0.213  0.000  1.0
  O  O15  1  0.967  0.000  0.208  1.0
  O  O16  1  0.033  0.500  0.292  1.0
  O  O17  1  0.405  0.713  0.500  1.0
  O  O18  1  0.405  0.287  0.500  1.0
  O  O19  1  0.033  0.500  0.708  1.0
[/CIF]
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The compound described by Li5BO4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one B(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), four equivalent Li(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi5B octahedra. The corner-sharing octahedral tilt angles range from 57-68°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), four equivalent Li(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li5BO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.575
_cell_length_b   5.975
_cell_length_c   6.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.478
_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  0.258  0.760  0.802  1.0
  Li  Li1  1  0.258  0.240  0.802  1.0
  Li  Li2  1  0.822  0.500  0.000  1.0
  Li  Li3  1  0.258  0.760  0.198  1.0
  Li  Li4  1  0.258  0.240  0.198  1.0
  Li  Li5  1  0.742  0.740  0.302  1.0
  Li  Li6  1  0.742  0.260  0.302  1.0
  Li  Li7  1  0.178  0.000  0.500  1.0
  Li  Li8  1  0.742  0.740  0.698  1.0
  Li  Li9  1  0.742  0.260  0.698  1.0
  B  B10  1  0.779  0.000  0.000  1.0
  B  B11  1  0.221  0.500  0.500  1.0
  O  O12  1  0.967  0.000  0.792  1.0
  O  O13  1  0.595  0.787  0.000  1.0
  O  O14  1  0.595  0.213  0.000  1.0
  O  O15  1  0.967  0.000  0.208  1.0
  O  O16  1  0.033  0.500  0.292  1.0
  O  O17  1  0.405  0.713  0.500  1.0
  O  O18  1  0.405  0.287  0.500  1.0
  O  O19  1  0.033  0.500  0.708  1.0
[/CIF]
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