The compound described by LiB(SO4)2 is quartz (alpha)-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and corners with two equivalent S(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(11), one O(12), one O(15), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(13), one O(14), and one O(16) atom to form BO4 tetrahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(10), one O(2), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. In the second S site, S(2) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent B(1)O4 tetrahedra. In the third S site, S(3) is bonded to one O(13), one O(14), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the fourth S site, S(4) is bonded to one O(15), one O(16), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(2) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(2) and one S(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(2) and one S(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one B(1) and one S(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one B(2) and one S(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one B(1) and one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one B(1) and one S(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one B(2) and one S(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one B(2) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one B(1) and one S(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one B(2) and one S(4) atom. is represented by the CIF card [CIF]
data_LiB(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.554
_cell_length_b   7.793
_cell_length_c   8.580
_cell_angle_alpha   87.675
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.304
_cell_formula_units_Z   4
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  0.876  0.238  0.466  1.0
  Li  Li1  1  0.124  0.238  0.966  1.0
  Li  Li2  1  0.332  0.722  0.131  1.0
  Li  Li3  1  0.668  0.722  0.631  1.0
  B  B4  1  0.602  0.219  0.983  1.0
  B  B5  1  0.398  0.219  0.483  1.0
  B  B6  1  0.147  0.733  0.603  1.0
  B  B7  1  0.853  0.733  0.103  1.0
  S  S8  1  0.624  0.572  0.986  1.0
  S  S9  1  0.376  0.572  0.486  1.0
  S  S10  1  0.612  0.121  0.679  1.0
  S  S11  1  0.388  0.121  0.179  1.0
  S  S12  1  0.942  0.646  0.403  1.0
  S  S13  1  0.058  0.646  0.903  1.0
  S  S14  1  0.162  0.084  0.621  1.0
  S  S15  1  0.838  0.084  0.121  1.0
  O  O16  1  0.677  0.575  0.828  1.0
  O  O17  1  0.323  0.575  0.328  1.0
  O  O18  1  0.511  0.687  0.019  1.0
  O  O19  1  0.489  0.687  0.519  1.0
  O  O20  1  0.708  0.234  0.596  1.0
  O  O21  1  0.292  0.234  0.096  1.0
  O  O22  1  0.661  0.951  0.724  1.0
  O  O23  1  0.339  0.951  0.224  1.0
  O  O24  1  0.966  0.465  0.436  1.0
  O  O25  1  0.034  0.465  0.936  1.0
  O  O26  1  0.814  0.718  0.461  1.0
  O  O27  1  0.186  0.718  0.961  1.0
  O  O28  1  0.018  0.090  0.572  1.0
  O  O29  1  0.982  0.090  0.072  1.0
  O  O30  1  0.196  0.160  0.766  1.0
  O  O31  1  0.804  0.160  0.266  1.0
  O  O32  1  0.575  0.391  0.040  1.0
  O  O33  1  0.425  0.391  0.540  1.0
  O  O34  1  0.746  0.597  0.103  1.0
  O  O35  1  0.254  0.597  0.603  1.0
  O  O36  1  0.553  0.213  0.820  1.0
  O  O37  1  0.447  0.213  0.320  1.0
  O  O38  1  0.478  0.096  0.583  1.0
  O  O39  1  0.522  0.096  0.083  1.0
  O  O40  1  0.044  0.685  0.726  1.0
  O  O41  1  0.956  0.685  0.226  1.0
  O  O42  1  0.070  0.751  0.454  1.0
  O  O43  1  0.930  0.751  0.954  1.0
  O  O44  1  0.752  0.171  0.987  1.0
  O  O45  1  0.248  0.171  0.487  1.0
  O  O46  1  0.218  0.898  0.629  1.0
  O  O47  1  0.782  0.898  0.129  1.0
[/CIF]
.
The compound described by LiB(SO4)2 is quartz (alpha)-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and corners with two equivalent S(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(11), one O(12), one O(15), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(13), one O(14), and one O(16) atom to form BO4 tetrahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(10), one O(2), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. In the second S site, S(2) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent B(1)O4 tetrahedra. In the third S site, S(3) is bonded to one O(13), one O(14), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the fourth S site, S(4) is bonded to one O(15), one O(16), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(2) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(2) and one S(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(2) and one S(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one B(1) and one S(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one B(2) and one S(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one B(1) and one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one B(1) and one S(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one B(2) and one S(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one B(2) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one B(1) and one S(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one B(2) and one S(4) atom. is represented by the CIF card [CIF]
data_LiB(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.554
_cell_length_b   7.793
_cell_length_c   8.580
_cell_angle_alpha   87.675
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.304
_cell_formula_units_Z   4
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  0.876  0.238  0.466  1.0
  Li  Li1  1  0.124  0.238  0.966  1.0
  Li  Li2  1  0.332  0.722  0.131  1.0
  Li  Li3  1  0.668  0.722  0.631  1.0
  B  B4  1  0.602  0.219  0.983  1.0
  B  B5  1  0.398  0.219  0.483  1.0
  B  B6  1  0.147  0.733  0.603  1.0
  B  B7  1  0.853  0.733  0.103  1.0
  S  S8  1  0.624  0.572  0.986  1.0
  S  S9  1  0.376  0.572  0.486  1.0
  S  S10  1  0.612  0.121  0.679  1.0
  S  S11  1  0.388  0.121  0.179  1.0
  S  S12  1  0.942  0.646  0.403  1.0
  S  S13  1  0.058  0.646  0.903  1.0
  S  S14  1  0.162  0.084  0.621  1.0
  S  S15  1  0.838  0.084  0.121  1.0
  O  O16  1  0.677  0.575  0.828  1.0
  O  O17  1  0.323  0.575  0.328  1.0
  O  O18  1  0.511  0.687  0.019  1.0
  O  O19  1  0.489  0.687  0.519  1.0
  O  O20  1  0.708  0.234  0.596  1.0
  O  O21  1  0.292  0.234  0.096  1.0
  O  O22  1  0.661  0.951  0.724  1.0
  O  O23  1  0.339  0.951  0.224  1.0
  O  O24  1  0.966  0.465  0.436  1.0
  O  O25  1  0.034  0.465  0.936  1.0
  O  O26  1  0.814  0.718  0.461  1.0
  O  O27  1  0.186  0.718  0.961  1.0
  O  O28  1  0.018  0.090  0.572  1.0
  O  O29  1  0.982  0.090  0.072  1.0
  O  O30  1  0.196  0.160  0.766  1.0
  O  O31  1  0.804  0.160  0.266  1.0
  O  O32  1  0.575  0.391  0.040  1.0
  O  O33  1  0.425  0.391  0.540  1.0
  O  O34  1  0.746  0.597  0.103  1.0
  O  O35  1  0.254  0.597  0.603  1.0
  O  O36  1  0.553  0.213  0.820  1.0
  O  O37  1  0.447  0.213  0.320  1.0
  O  O38  1  0.478  0.096  0.583  1.0
  O  O39  1  0.522  0.096  0.083  1.0
  O  O40  1  0.044  0.685  0.726  1.0
  O  O41  1  0.956  0.685  0.226  1.0
  O  O42  1  0.070  0.751  0.454  1.0
  O  O43  1  0.930  0.751  0.954  1.0
  O  O44  1  0.752  0.171  0.987  1.0
  O  O45  1  0.248  0.171  0.487  1.0
  O  O46  1  0.218  0.898  0.629  1.0
  O  O47  1  0.782  0.898  0.129  1.0
[/CIF]
.