The compound described by Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi2FeB tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form corner-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.815
_cell_length_b   5.827
_cell_length_c   10.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.602
_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  0.697  0.497  0.584  1.0
  Li  Li1  1  0.803  0.497  0.084  1.0
  Li  Li2  1  0.803  0.003  0.084  1.0
  Li  Li3  1  0.697  0.003  0.584  1.0
  Li  Li4  1  0.197  0.997  0.916  1.0
  Li  Li5  1  0.303  0.997  0.416  1.0
  Li  Li6  1  0.303  0.503  0.416  1.0
  Li  Li7  1  0.197  0.503  0.916  1.0
  Fe  Fe8  1  0.688  0.750  0.822  1.0
  Fe  Fe9  1  0.812  0.750  0.322  1.0
  Fe  Fe10  1  0.188  0.250  0.678  1.0
  Fe  Fe11  1  0.312  0.250  0.178  1.0
  B  B12  1  0.182  0.750  0.664  1.0
  B  B13  1  0.318  0.750  0.164  1.0
  B  B14  1  0.818  0.250  0.336  1.0
  B  B15  1  0.682  0.250  0.836  1.0
  O  O16  1  0.280  0.537  0.597  1.0
  O  O17  1  0.220  0.537  0.097  1.0
  O  O18  1  0.874  0.750  0.667  1.0
  O  O19  1  0.207  0.750  0.296  1.0
  O  O20  1  0.626  0.750  0.167  1.0
  O  O21  1  0.293  0.750  0.796  1.0
  O  O22  1  0.220  0.963  0.097  1.0
  O  O23  1  0.280  0.963  0.597  1.0
  O  O24  1  0.720  0.037  0.403  1.0
  O  O25  1  0.780  0.037  0.903  1.0
  O  O26  1  0.126  0.250  0.333  1.0
  O  O27  1  0.374  0.250  0.833  1.0
  O  O28  1  0.793  0.250  0.704  1.0
  O  O29  1  0.707  0.250  0.204  1.0
  O  O30  1  0.720  0.463  0.403  1.0
  O  O31  1  0.780  0.463  0.903  1.0
[/CIF]
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The compound described by Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi2FeB tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form corner-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.815
_cell_length_b   5.827
_cell_length_c   10.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.602
_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  0.697  0.497  0.584  1.0
  Li  Li1  1  0.803  0.497  0.084  1.0
  Li  Li2  1  0.803  0.003  0.084  1.0
  Li  Li3  1  0.697  0.003  0.584  1.0
  Li  Li4  1  0.197  0.997  0.916  1.0
  Li  Li5  1  0.303  0.997  0.416  1.0
  Li  Li6  1  0.303  0.503  0.416  1.0
  Li  Li7  1  0.197  0.503  0.916  1.0
  Fe  Fe8  1  0.688  0.750  0.822  1.0
  Fe  Fe9  1  0.812  0.750  0.322  1.0
  Fe  Fe10  1  0.188  0.250  0.678  1.0
  Fe  Fe11  1  0.312  0.250  0.178  1.0
  B  B12  1  0.182  0.750  0.664  1.0
  B  B13  1  0.318  0.750  0.164  1.0
  B  B14  1  0.818  0.250  0.336  1.0
  B  B15  1  0.682  0.250  0.836  1.0
  O  O16  1  0.280  0.537  0.597  1.0
  O  O17  1  0.220  0.537  0.097  1.0
  O  O18  1  0.874  0.750  0.667  1.0
  O  O19  1  0.207  0.750  0.296  1.0
  O  O20  1  0.626  0.750  0.167  1.0
  O  O21  1  0.293  0.750  0.796  1.0
  O  O22  1  0.220  0.963  0.097  1.0
  O  O23  1  0.280  0.963  0.597  1.0
  O  O24  1  0.720  0.037  0.403  1.0
  O  O25  1  0.780  0.037  0.903  1.0
  O  O26  1  0.126  0.250  0.333  1.0
  O  O27  1  0.374  0.250  0.833  1.0
  O  O28  1  0.793  0.250  0.704  1.0
  O  O29  1  0.707  0.250  0.204  1.0
  O  O30  1  0.720  0.463  0.403  1.0
  O  O31  1  0.780  0.463  0.903  1.0
[/CIF]
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