The structure described by LiCaBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. Ca(1) is bonded to one O(3), three equivalent O(1), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO7 pentagonal bipyramids. B(1) 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 to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Ca(1), and one B(1) atom. is represented by the CIF file [CIF]
data_LiCaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.127
_cell_length_b   6.238
_cell_length_c   13.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   510.027
_cell_formula_units_Z   8
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  0.516  0.209  0.752  1.0
  Li  Li1  1  0.484  0.291  0.252  1.0
  Li  Li2  1  0.984  0.709  0.248  1.0
  Li  Li3  1  0.016  0.791  0.748  1.0
  Li  Li4  1  0.016  0.291  0.752  1.0
  Li  Li5  1  0.484  0.791  0.248  1.0
  Li  Li6  1  0.516  0.709  0.748  1.0
  Li  Li7  1  0.984  0.209  0.252  1.0
  Ca  Ca8  1  0.249  0.510  0.070  1.0
  Ca  Ca9  1  0.751  0.990  0.570  1.0
  Ca  Ca10  1  0.251  0.010  0.930  1.0
  Ca  Ca11  1  0.749  0.990  0.070  1.0
  Ca  Ca12  1  0.251  0.510  0.570  1.0
  Ca  Ca13  1  0.749  0.490  0.430  1.0
  Ca  Ca14  1  0.249  0.010  0.430  1.0
  Ca  Ca15  1  0.751  0.490  0.930  1.0
  B  B16  1  0.750  0.483  0.648  1.0
  B  B17  1  0.750  0.983  0.852  1.0
  B  B18  1  0.250  0.017  0.648  1.0
  B  B19  1  0.750  0.483  0.148  1.0
  B  B20  1  0.250  0.017  0.148  1.0
  B  B21  1  0.250  0.517  0.852  1.0
  B  B22  1  0.750  0.983  0.352  1.0
  B  B23  1  0.250  0.517  0.352  1.0
  O  O24  1  0.398  0.144  0.595  1.0
  O  O25  1  0.102  0.644  0.405  1.0
  O  O26  1  0.118  0.374  0.905  1.0
  O  O27  1  0.618  0.626  0.595  1.0
  O  O28  1  0.898  0.856  0.905  1.0
  O  O29  1  0.898  0.356  0.595  1.0
  O  O30  1  0.266  0.535  0.249  1.0
  O  O31  1  0.766  0.965  0.249  1.0
  O  O32  1  0.234  0.035  0.751  1.0
  O  O33  1  0.734  0.465  0.751  1.0
  O  O34  1  0.766  0.465  0.251  1.0
  O  O35  1  0.102  0.144  0.095  1.0
  O  O36  1  0.118  0.874  0.595  1.0
  O  O37  1  0.234  0.535  0.749  1.0
  O  O38  1  0.602  0.856  0.405  1.0
  O  O39  1  0.266  0.035  0.251  1.0
  O  O40  1  0.602  0.356  0.095  1.0
  O  O41  1  0.382  0.374  0.405  1.0
  O  O42  1  0.382  0.874  0.095  1.0
  O  O43  1  0.618  0.126  0.905  1.0
  O  O44  1  0.398  0.644  0.905  1.0
  O  O45  1  0.882  0.126  0.405  1.0
  O  O46  1  0.882  0.626  0.095  1.0
  O  O47  1  0.734  0.965  0.749  1.0
[/CIF]
.
The structure described by LiCaBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. Ca(1) is bonded to one O(3), three equivalent O(1), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO7 pentagonal bipyramids. B(1) 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 to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Ca(1), and one B(1) atom. is represented by the CIF file [CIF]
data_LiCaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.127
_cell_length_b   6.238
_cell_length_c   13.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   510.027
_cell_formula_units_Z   8
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  0.516  0.209  0.752  1.0
  Li  Li1  1  0.484  0.291  0.252  1.0
  Li  Li2  1  0.984  0.709  0.248  1.0
  Li  Li3  1  0.016  0.791  0.748  1.0
  Li  Li4  1  0.016  0.291  0.752  1.0
  Li  Li5  1  0.484  0.791  0.248  1.0
  Li  Li6  1  0.516  0.709  0.748  1.0
  Li  Li7  1  0.984  0.209  0.252  1.0
  Ca  Ca8  1  0.249  0.510  0.070  1.0
  Ca  Ca9  1  0.751  0.990  0.570  1.0
  Ca  Ca10  1  0.251  0.010  0.930  1.0
  Ca  Ca11  1  0.749  0.990  0.070  1.0
  Ca  Ca12  1  0.251  0.510  0.570  1.0
  Ca  Ca13  1  0.749  0.490  0.430  1.0
  Ca  Ca14  1  0.249  0.010  0.430  1.0
  Ca  Ca15  1  0.751  0.490  0.930  1.0
  B  B16  1  0.750  0.483  0.648  1.0
  B  B17  1  0.750  0.983  0.852  1.0
  B  B18  1  0.250  0.017  0.648  1.0
  B  B19  1  0.750  0.483  0.148  1.0
  B  B20  1  0.250  0.017  0.148  1.0
  B  B21  1  0.250  0.517  0.852  1.0
  B  B22  1  0.750  0.983  0.352  1.0
  B  B23  1  0.250  0.517  0.352  1.0
  O  O24  1  0.398  0.144  0.595  1.0
  O  O25  1  0.102  0.644  0.405  1.0
  O  O26  1  0.118  0.374  0.905  1.0
  O  O27  1  0.618  0.626  0.595  1.0
  O  O28  1  0.898  0.856  0.905  1.0
  O  O29  1  0.898  0.356  0.595  1.0
  O  O30  1  0.266  0.535  0.249  1.0
  O  O31  1  0.766  0.965  0.249  1.0
  O  O32  1  0.234  0.035  0.751  1.0
  O  O33  1  0.734  0.465  0.751  1.0
  O  O34  1  0.766  0.465  0.251  1.0
  O  O35  1  0.102  0.144  0.095  1.0
  O  O36  1  0.118  0.874  0.595  1.0
  O  O37  1  0.234  0.535  0.749  1.0
  O  O38  1  0.602  0.856  0.405  1.0
  O  O39  1  0.266  0.035  0.251  1.0
  O  O40  1  0.602  0.356  0.095  1.0
  O  O41  1  0.382  0.374  0.405  1.0
  O  O42  1  0.382  0.874  0.095  1.0
  O  O43  1  0.618  0.126  0.905  1.0
  O  O44  1  0.398  0.644  0.905  1.0
  O  O45  1  0.882  0.126  0.405  1.0
  O  O46  1  0.882  0.626  0.095  1.0
  O  O47  1  0.734  0.965  0.749  1.0
[/CIF]
.