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 four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted FeO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and  an edgeedge with one B(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 two equivalent Fe(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(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 distorted 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 a mixture of distorted corner and edge-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 a mixture of distorted corner and edge-sharing OLi2FeB trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   5.861
_cell_length_c   10.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.952
_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  0.176  0.004  0.669  1.0
  Li  Li1  1  0.324  0.004  0.169  1.0
  Li  Li2  1  0.176  0.496  0.669  1.0
  Li  Li3  1  0.324  0.496  0.169  1.0
  Li  Li4  1  0.676  0.504  0.831  1.0
  Li  Li5  1  0.824  0.504  0.331  1.0
  Li  Li6  1  0.824  0.996  0.331  1.0
  Li  Li7  1  0.676  0.996  0.831  1.0
  Fe  Fe8  1  0.679  0.250  0.576  1.0
  Fe  Fe9  1  0.821  0.250  0.076  1.0
  Fe  Fe10  1  0.179  0.750  0.924  1.0
  Fe  Fe11  1  0.321  0.750  0.424  1.0
  B  B12  1  0.171  0.250  0.911  1.0
  B  B13  1  0.329  0.250  0.411  1.0
  B  B14  1  0.671  0.750  0.589  1.0
  B  B15  1  0.829  0.750  0.089  1.0
  O  O16  1  0.284  0.039  0.852  1.0
  O  O17  1  0.216  0.039  0.352  1.0
  O  O18  1  0.869  0.250  0.897  1.0
  O  O19  1  0.289  0.250  0.555  1.0
  O  O20  1  0.211  0.250  0.055  1.0
  O  O21  1  0.631  0.250  0.397  1.0
  O  O22  1  0.284  0.461  0.852  1.0
  O  O23  1  0.216  0.461  0.352  1.0
  O  O24  1  0.716  0.539  0.148  1.0
  O  O25  1  0.784  0.539  0.648  1.0
  O  O26  1  0.789  0.750  0.945  1.0
  O  O27  1  0.369  0.750  0.603  1.0
  O  O28  1  0.711  0.750  0.445  1.0
  O  O29  1  0.131  0.750  0.103  1.0
  O  O30  1  0.784  0.961  0.648  1.0
  O  O31  1  0.716  0.961  0.148  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 four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted FeO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and  an edgeedge with one B(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 two equivalent Fe(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(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 distorted 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 a mixture of distorted corner and edge-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 a mixture of distorted corner and edge-sharing OLi2FeB trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   5.861
_cell_length_c   10.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.952
_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  0.176  0.004  0.669  1.0
  Li  Li1  1  0.324  0.004  0.169  1.0
  Li  Li2  1  0.176  0.496  0.669  1.0
  Li  Li3  1  0.324  0.496  0.169  1.0
  Li  Li4  1  0.676  0.504  0.831  1.0
  Li  Li5  1  0.824  0.504  0.331  1.0
  Li  Li6  1  0.824  0.996  0.331  1.0
  Li  Li7  1  0.676  0.996  0.831  1.0
  Fe  Fe8  1  0.679  0.250  0.576  1.0
  Fe  Fe9  1  0.821  0.250  0.076  1.0
  Fe  Fe10  1  0.179  0.750  0.924  1.0
  Fe  Fe11  1  0.321  0.750  0.424  1.0
  B  B12  1  0.171  0.250  0.911  1.0
  B  B13  1  0.329  0.250  0.411  1.0
  B  B14  1  0.671  0.750  0.589  1.0
  B  B15  1  0.829  0.750  0.089  1.0
  O  O16  1  0.284  0.039  0.852  1.0
  O  O17  1  0.216  0.039  0.352  1.0
  O  O18  1  0.869  0.250  0.897  1.0
  O  O19  1  0.289  0.250  0.555  1.0
  O  O20  1  0.211  0.250  0.055  1.0
  O  O21  1  0.631  0.250  0.397  1.0
  O  O22  1  0.284  0.461  0.852  1.0
  O  O23  1  0.216  0.461  0.352  1.0
  O  O24  1  0.716  0.539  0.148  1.0
  O  O25  1  0.784  0.539  0.648  1.0
  O  O26  1  0.789  0.750  0.945  1.0
  O  O27  1  0.369  0.750  0.603  1.0
  O  O28  1  0.711  0.750  0.445  1.0
  O  O29  1  0.131  0.750  0.103  1.0
  O  O30  1  0.784  0.961  0.648  1.0
  O  O31  1  0.716  0.961  0.148  1.0
[/CIF]
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