The crystal structure described by LiBaB9O15 crystallizes in the trigonal R3c space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share edges with six equivalent B(2)O4 tetrahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share edges with two equivalent Ba(1)O12 cuboctahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLi(B3O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   8.513
_cell_length_c   8.513
_cell_angle_alpha   80.371
_cell_angle_beta   80.371
_cell_angle_gamma   80.371
_symmetry_Int_Tables_number   1
_cell_volume   593.468
_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
  Ba  Ba0  1  0.498  0.498  0.498  1.0
  Ba  Ba1  1  0.998  0.998  0.998  1.0
  Li  Li2  1  0.244  0.244  0.244  1.0
  Li  Li3  1  0.744  0.744  0.744  1.0
  B  B4  1  0.746  0.609  0.079  1.0
  B  B5  1  0.250  0.680  0.819  1.0
  B  B6  1  0.750  0.319  0.180  1.0
  B  B7  1  0.319  0.180  0.750  1.0
  B  B8  1  0.109  0.246  0.579  1.0
  B  B9  1  0.246  0.579  0.109  1.0
  B  B10  1  0.579  0.109  0.246  1.0
  B  B11  1  0.819  0.250  0.680  1.0
  B  B12  1  0.079  0.746  0.609  1.0
  B  B13  1  0.609  0.079  0.746  1.0
  B  B14  1  0.921  0.253  0.391  1.0
  B  B15  1  0.253  0.391  0.921  1.0
  B  B16  1  0.391  0.921  0.253  1.0
  B  B17  1  0.891  0.753  0.421  1.0
  B  B18  1  0.753  0.421  0.891  1.0
  B  B19  1  0.421  0.891  0.753  1.0
  B  B20  1  0.680  0.819  0.250  1.0
  B  B21  1  0.180  0.750  0.319  1.0
  O  O22  1  0.761  0.759  0.101  1.0
  O  O23  1  0.759  0.101  0.761  1.0
  O  O24  1  0.488  0.203  0.726  1.0
  O  O25  1  0.726  0.488  0.203  1.0
  O  O26  1  0.101  0.761  0.759  1.0
  O  O27  1  0.703  0.988  0.226  1.0
  O  O28  1  0.226  0.703  0.988  1.0
  O  O29  1  0.988  0.226  0.703  1.0
  O  O30  1  0.239  0.241  0.900  1.0
  O  O31  1  0.900  0.239  0.241  1.0
  O  O32  1  0.241  0.900  0.239  1.0
  O  O33  1  0.741  0.739  0.400  1.0
  O  O34  1  0.400  0.741  0.739  1.0
  O  O35  1  0.739  0.400  0.741  1.0
  O  O36  1  0.601  0.259  0.261  1.0
  O  O37  1  0.259  0.261  0.601  1.0
  O  O38  1  0.797  0.274  0.511  1.0
  O  O39  1  0.274  0.511  0.797  1.0
  O  O40  1  0.511  0.797  0.274  1.0
  O  O41  1  0.011  0.774  0.297  1.0
  O  O42  1  0.774  0.297  0.011  1.0
  O  O43  1  0.297  0.011  0.774  1.0
  O  O44  1  0.078  0.249  0.422  1.0
  O  O45  1  0.249  0.422  0.078  1.0
  O  O46  1  0.422  0.078  0.249  1.0
  O  O47  1  0.922  0.749  0.578  1.0
  O  O48  1  0.749  0.578  0.922  1.0
  O  O49  1  0.578  0.922  0.749  1.0
  O  O50  1  0.203  0.726  0.488  1.0
  O  O51  1  0.261  0.601  0.259  1.0
[/CIF]
.
The crystal structure described by LiBaB9O15 crystallizes in the trigonal R3c space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share edges with six equivalent B(2)O4 tetrahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share edges with two equivalent Ba(1)O12 cuboctahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLi(B3O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   8.513
_cell_length_c   8.513
_cell_angle_alpha   80.371
_cell_angle_beta   80.371
_cell_angle_gamma   80.371
_symmetry_Int_Tables_number   1
_cell_volume   593.468
_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
  Ba  Ba0  1  0.498  0.498  0.498  1.0
  Ba  Ba1  1  0.998  0.998  0.998  1.0
  Li  Li2  1  0.244  0.244  0.244  1.0
  Li  Li3  1  0.744  0.744  0.744  1.0
  B  B4  1  0.746  0.609  0.079  1.0
  B  B5  1  0.250  0.680  0.819  1.0
  B  B6  1  0.750  0.319  0.180  1.0
  B  B7  1  0.319  0.180  0.750  1.0
  B  B8  1  0.109  0.246  0.579  1.0
  B  B9  1  0.246  0.579  0.109  1.0
  B  B10  1  0.579  0.109  0.246  1.0
  B  B11  1  0.819  0.250  0.680  1.0
  B  B12  1  0.079  0.746  0.609  1.0
  B  B13  1  0.609  0.079  0.746  1.0
  B  B14  1  0.921  0.253  0.391  1.0
  B  B15  1  0.253  0.391  0.921  1.0
  B  B16  1  0.391  0.921  0.253  1.0
  B  B17  1  0.891  0.753  0.421  1.0
  B  B18  1  0.753  0.421  0.891  1.0
  B  B19  1  0.421  0.891  0.753  1.0
  B  B20  1  0.680  0.819  0.250  1.0
  B  B21  1  0.180  0.750  0.319  1.0
  O  O22  1  0.761  0.759  0.101  1.0
  O  O23  1  0.759  0.101  0.761  1.0
  O  O24  1  0.488  0.203  0.726  1.0
  O  O25  1  0.726  0.488  0.203  1.0
  O  O26  1  0.101  0.761  0.759  1.0
  O  O27  1  0.703  0.988  0.226  1.0
  O  O28  1  0.226  0.703  0.988  1.0
  O  O29  1  0.988  0.226  0.703  1.0
  O  O30  1  0.239  0.241  0.900  1.0
  O  O31  1  0.900  0.239  0.241  1.0
  O  O32  1  0.241  0.900  0.239  1.0
  O  O33  1  0.741  0.739  0.400  1.0
  O  O34  1  0.400  0.741  0.739  1.0
  O  O35  1  0.739  0.400  0.741  1.0
  O  O36  1  0.601  0.259  0.261  1.0
  O  O37  1  0.259  0.261  0.601  1.0
  O  O38  1  0.797  0.274  0.511  1.0
  O  O39  1  0.274  0.511  0.797  1.0
  O  O40  1  0.511  0.797  0.274  1.0
  O  O41  1  0.011  0.774  0.297  1.0
  O  O42  1  0.774  0.297  0.011  1.0
  O  O43  1  0.297  0.011  0.774  1.0
  O  O44  1  0.078  0.249  0.422  1.0
  O  O45  1  0.249  0.422  0.078  1.0
  O  O46  1  0.422  0.078  0.249  1.0
  O  O47  1  0.922  0.749  0.578  1.0
  O  O48  1  0.749  0.578  0.922  1.0
  O  O49  1  0.578  0.922  0.749  1.0
  O  O50  1  0.203  0.726  0.488  1.0
  O  O51  1  0.261  0.601  0.259  1.0
[/CIF]
.