The compound described by LiFeB2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(2) atoms. Fe(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. There are two 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(3) atom. In the second B site, B(2) 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 distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. is represented by the CIF card [CIF]
data_LiFeB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.591
_cell_length_b   5.718
_cell_length_c   6.954
_cell_angle_alpha   74.057
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.642
_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  0.425  0.687  0.782  1.0
  Li  Li1  1  0.075  0.187  0.782  1.0
  Li  Li2  1  0.925  0.813  0.218  1.0
  Li  Li3  1  0.575  0.313  0.218  1.0
  Fe  Fe4  1  0.829  0.783  0.754  1.0
  Fe  Fe5  1  0.671  0.283  0.754  1.0
  Fe  Fe6  1  0.329  0.717  0.246  1.0
  Fe  Fe7  1  0.171  0.217  0.246  1.0
  B  B8  1  0.118  0.671  0.915  1.0
  B  B9  1  0.382  0.171  0.915  1.0
  B  B10  1  0.093  0.744  0.548  1.0
  B  B11  1  0.593  0.756  0.452  1.0
  B  B12  1  0.407  0.244  0.548  1.0
  B  B13  1  0.907  0.256  0.452  1.0
  B  B14  1  0.618  0.829  0.085  1.0
  B  B15  1  0.882  0.329  0.085  1.0
  O  O16  1  0.705  0.930  0.926  1.0
  O  O17  1  0.997  0.786  0.932  1.0
  O  O18  1  0.795  0.430  0.926  1.0
  O  O19  1  0.503  0.286  0.932  1.0
  O  O20  1  0.169  0.653  0.728  1.0
  O  O21  1  0.668  0.658  0.623  1.0
  O  O22  1  0.331  0.153  0.728  1.0
  O  O23  1  0.952  0.738  0.539  1.0
  O  O24  1  0.832  0.158  0.623  1.0
  O  O25  1  0.452  0.762  0.461  1.0
  O  O26  1  0.548  0.238  0.539  1.0
  O  O27  1  0.168  0.842  0.377  1.0
  O  O28  1  0.048  0.262  0.461  1.0
  O  O29  1  0.669  0.847  0.272  1.0
  O  O30  1  0.332  0.342  0.377  1.0
  O  O31  1  0.831  0.347  0.272  1.0
  O  O32  1  0.497  0.714  0.068  1.0
  O  O33  1  0.205  0.570  0.074  1.0
  O  O34  1  0.003  0.214  0.068  1.0
  O  O35  1  0.295  0.070  0.074  1.0
[/CIF]
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The compound described by LiFeB2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(2) atoms. Fe(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. There are two 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(3) atom. In the second B site, B(2) 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 distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. is represented by the CIF card [CIF]
data_LiFeB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.591
_cell_length_b   5.718
_cell_length_c   6.954
_cell_angle_alpha   74.057
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.642
_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  0.425  0.687  0.782  1.0
  Li  Li1  1  0.075  0.187  0.782  1.0
  Li  Li2  1  0.925  0.813  0.218  1.0
  Li  Li3  1  0.575  0.313  0.218  1.0
  Fe  Fe4  1  0.829  0.783  0.754  1.0
  Fe  Fe5  1  0.671  0.283  0.754  1.0
  Fe  Fe6  1  0.329  0.717  0.246  1.0
  Fe  Fe7  1  0.171  0.217  0.246  1.0
  B  B8  1  0.118  0.671  0.915  1.0
  B  B9  1  0.382  0.171  0.915  1.0
  B  B10  1  0.093  0.744  0.548  1.0
  B  B11  1  0.593  0.756  0.452  1.0
  B  B12  1  0.407  0.244  0.548  1.0
  B  B13  1  0.907  0.256  0.452  1.0
  B  B14  1  0.618  0.829  0.085  1.0
  B  B15  1  0.882  0.329  0.085  1.0
  O  O16  1  0.705  0.930  0.926  1.0
  O  O17  1  0.997  0.786  0.932  1.0
  O  O18  1  0.795  0.430  0.926  1.0
  O  O19  1  0.503  0.286  0.932  1.0
  O  O20  1  0.169  0.653  0.728  1.0
  O  O21  1  0.668  0.658  0.623  1.0
  O  O22  1  0.331  0.153  0.728  1.0
  O  O23  1  0.952  0.738  0.539  1.0
  O  O24  1  0.832  0.158  0.623  1.0
  O  O25  1  0.452  0.762  0.461  1.0
  O  O26  1  0.548  0.238  0.539  1.0
  O  O27  1  0.168  0.842  0.377  1.0
  O  O28  1  0.048  0.262  0.461  1.0
  O  O29  1  0.669  0.847  0.272  1.0
  O  O30  1  0.332  0.342  0.377  1.0
  O  O31  1  0.831  0.347  0.272  1.0
  O  O32  1  0.497  0.714  0.068  1.0
  O  O33  1  0.205  0.570  0.074  1.0
  O  O34  1  0.003  0.214  0.068  1.0
  O  O35  1  0.295  0.070  0.074  1.0
[/CIF]
.