The crystal structure described by LaB3O6 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one La(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent La(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent La(1) and one B(2) atom. is represented by the CIF file [CIF]
data_La(BO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   6.437
_cell_length_c   6.490
_cell_angle_alpha   62.324
_cell_angle_beta   62.324
_cell_angle_gamma   78.905
_symmetry_Int_Tables_number   1
_cell_volume   210.806
_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
  La  La0  1  0.200  0.800  0.750  1.0
  La  La1  1  0.800  0.200  0.250  1.0
  B  B2  1  0.778  0.222  0.750  1.0
  B  B3  1  0.796  0.658  0.419  1.0
  B  B4  1  0.342  0.204  0.081  1.0
  B  B5  1  0.222  0.778  0.250  1.0
  B  B6  1  0.658  0.796  0.919  1.0
  B  B7  1  0.204  0.342  0.581  1.0
  O  O8  1  0.790  0.416  0.510  1.0
  O  O9  1  0.584  0.210  0.990  1.0
  O  O10  1  0.991  0.221  0.785  1.0
  O  O11  1  0.779  0.009  0.715  1.0
  O  O12  1  0.009  0.779  0.215  1.0
  O  O13  1  0.221  0.991  0.285  1.0
  O  O14  1  0.618  0.787  0.502  1.0
  O  O15  1  0.213  0.382  0.998  1.0
  O  O16  1  0.382  0.213  0.498  1.0
  O  O17  1  0.787  0.618  0.002  1.0
  O  O18  1  0.416  0.790  0.010  1.0
  O  O19  1  0.210  0.584  0.490  1.0
[/CIF]
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The crystal structure described by LaB3O6 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one La(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent La(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent La(1) and one B(2) atom. is represented by the CIF file [CIF]
data_La(BO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   6.437
_cell_length_c   6.490
_cell_angle_alpha   62.324
_cell_angle_beta   62.324
_cell_angle_gamma   78.905
_symmetry_Int_Tables_number   1
_cell_volume   210.806
_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
  La  La0  1  0.200  0.800  0.750  1.0
  La  La1  1  0.800  0.200  0.250  1.0
  B  B2  1  0.778  0.222  0.750  1.0
  B  B3  1  0.796  0.658  0.419  1.0
  B  B4  1  0.342  0.204  0.081  1.0
  B  B5  1  0.222  0.778  0.250  1.0
  B  B6  1  0.658  0.796  0.919  1.0
  B  B7  1  0.204  0.342  0.581  1.0
  O  O8  1  0.790  0.416  0.510  1.0
  O  O9  1  0.584  0.210  0.990  1.0
  O  O10  1  0.991  0.221  0.785  1.0
  O  O11  1  0.779  0.009  0.715  1.0
  O  O12  1  0.009  0.779  0.215  1.0
  O  O13  1  0.221  0.991  0.285  1.0
  O  O14  1  0.618  0.787  0.502  1.0
  O  O15  1  0.213  0.382  0.998  1.0
  O  O16  1  0.382  0.213  0.498  1.0
  O  O17  1  0.787  0.618  0.002  1.0
  O  O18  1  0.416  0.790  0.010  1.0
  O  O19  1  0.210  0.584  0.490  1.0
[/CIF]
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