The material structure described by LiFeB2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Fe(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), and three equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(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   11.851
_cell_length_b   4.368
_cell_length_c   6.214
_cell_angle_alpha   88.783
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.591
_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  0.722  0.622  0.746  1.0
  Li  Li1  1  0.778  0.622  0.246  1.0
  Li  Li2  1  0.222  0.378  0.754  1.0
  Li  Li3  1  0.278  0.378  0.254  1.0
  Fe  Fe4  1  0.400  0.794  0.507  1.0
  Fe  Fe5  1  0.100  0.794  0.007  1.0
  Fe  Fe6  1  0.900  0.206  0.993  1.0
  Fe  Fe7  1  0.600  0.206  0.493  1.0
  B  B8  1  0.367  0.815  0.981  1.0
  B  B9  1  0.133  0.815  0.481  1.0
  B  B10  1  0.943  0.693  0.709  1.0
  B  B11  1  0.557  0.693  0.209  1.0
  B  B12  1  0.443  0.307  0.791  1.0
  B  B13  1  0.057  0.307  0.291  1.0
  B  B14  1  0.867  0.185  0.519  1.0
  B  B15  1  0.633  0.185  0.019  1.0
  O  O16  1  0.863  0.858  0.575  1.0
  O  O17  1  0.637  0.858  0.075  1.0
  O  O18  1  0.924  0.758  0.949  1.0
  O  O19  1  0.576  0.758  0.449  1.0
  O  O20  1  0.067  0.763  0.688  1.0
  O  O21  1  0.254  0.694  0.013  1.0
  O  O22  1  0.433  0.763  0.188  1.0
  O  O23  1  0.246  0.694  0.513  1.0
  O  O24  1  0.426  0.643  0.808  1.0
  O  O25  1  0.074  0.643  0.308  1.0
  O  O26  1  0.926  0.357  0.692  1.0
  O  O27  1  0.574  0.357  0.192  1.0
  O  O28  1  0.754  0.306  0.487  1.0
  O  O29  1  0.567  0.237  0.812  1.0
  O  O30  1  0.746  0.306  0.987  1.0
  O  O31  1  0.933  0.237  0.312  1.0
  O  O32  1  0.424  0.242  0.551  1.0
  O  O33  1  0.076  0.242  0.051  1.0
  O  O34  1  0.363  0.142  0.925  1.0
  O  O35  1  0.137  0.142  0.425  1.0
[/CIF]
.
The material structure described by LiFeB2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Fe(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), and three equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(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   11.851
_cell_length_b   4.368
_cell_length_c   6.214
_cell_angle_alpha   88.783
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.591
_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  0.722  0.622  0.746  1.0
  Li  Li1  1  0.778  0.622  0.246  1.0
  Li  Li2  1  0.222  0.378  0.754  1.0
  Li  Li3  1  0.278  0.378  0.254  1.0
  Fe  Fe4  1  0.400  0.794  0.507  1.0
  Fe  Fe5  1  0.100  0.794  0.007  1.0
  Fe  Fe6  1  0.900  0.206  0.993  1.0
  Fe  Fe7  1  0.600  0.206  0.493  1.0
  B  B8  1  0.367  0.815  0.981  1.0
  B  B9  1  0.133  0.815  0.481  1.0
  B  B10  1  0.943  0.693  0.709  1.0
  B  B11  1  0.557  0.693  0.209  1.0
  B  B12  1  0.443  0.307  0.791  1.0
  B  B13  1  0.057  0.307  0.291  1.0
  B  B14  1  0.867  0.185  0.519  1.0
  B  B15  1  0.633  0.185  0.019  1.0
  O  O16  1  0.863  0.858  0.575  1.0
  O  O17  1  0.637  0.858  0.075  1.0
  O  O18  1  0.924  0.758  0.949  1.0
  O  O19  1  0.576  0.758  0.449  1.0
  O  O20  1  0.067  0.763  0.688  1.0
  O  O21  1  0.254  0.694  0.013  1.0
  O  O22  1  0.433  0.763  0.188  1.0
  O  O23  1  0.246  0.694  0.513  1.0
  O  O24  1  0.426  0.643  0.808  1.0
  O  O25  1  0.074  0.643  0.308  1.0
  O  O26  1  0.926  0.357  0.692  1.0
  O  O27  1  0.574  0.357  0.192  1.0
  O  O28  1  0.754  0.306  0.487  1.0
  O  O29  1  0.567  0.237  0.812  1.0
  O  O30  1  0.746  0.306  0.987  1.0
  O  O31  1  0.933  0.237  0.312  1.0
  O  O32  1  0.424  0.242  0.551  1.0
  O  O33  1  0.076  0.242  0.051  1.0
  O  O34  1  0.363  0.142  0.925  1.0
  O  O35  1  0.137  0.142  0.425  1.0
[/CIF]
.