The structure described by Li2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent P(1) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent P(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent P(1) and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(2), and two equivalent P(3) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent P(1) and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to three equivalent Fe(1) and six equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Li(2), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Li2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.140
_cell_length_b   9.140
_cell_length_c   3.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   248.656
_cell_formula_units_Z   1
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  0.667  0.333  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.443  0.503  0.000  1.0
  Fe  Fe3  1  0.375  0.265  0.500  1.0
  Fe  Fe4  1  0.497  0.939  0.000  1.0
  Fe  Fe5  1  0.890  0.625  0.500  1.0
  Fe  Fe6  1  0.735  0.110  0.500  1.0
  Fe  Fe7  1  0.553  0.758  0.500  1.0
  Fe  Fe8  1  0.060  0.557  0.000  1.0
  Fe  Fe9  1  0.957  0.243  0.000  1.0
  Fe  Fe10  1  0.757  0.715  0.000  1.0
  Fe  Fe11  1  0.205  0.447  0.500  1.0
  Fe  Fe12  1  0.285  0.043  0.000  1.0
  Fe  Fe13  1  0.242  0.795  0.500  1.0
  P  P14  1  0.606  0.523  0.500  1.0
  P  P15  1  0.477  0.083  0.500  1.0
  P  P16  1  0.333  0.667  0.000  1.0
  P  P17  1  0.917  0.394  0.500  1.0
  P  P18  1  0.751  0.958  0.000  1.0
  P  P19  1  0.207  0.249  0.000  1.0
  P  P20  1  0.042  0.793  0.000  1.0
[/CIF]
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The structure described by Li2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent P(1) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent P(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent P(1) and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(2), and two equivalent P(3) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent P(1) and two equivalent P(3) atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to three equivalent Fe(1) and six equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Li(2), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Li2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.140
_cell_length_b   9.140
_cell_length_c   3.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   248.656
_cell_formula_units_Z   1
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  0.667  0.333  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.443  0.503  0.000  1.0
  Fe  Fe3  1  0.375  0.265  0.500  1.0
  Fe  Fe4  1  0.497  0.939  0.000  1.0
  Fe  Fe5  1  0.890  0.625  0.500  1.0
  Fe  Fe6  1  0.735  0.110  0.500  1.0
  Fe  Fe7  1  0.553  0.758  0.500  1.0
  Fe  Fe8  1  0.060  0.557  0.000  1.0
  Fe  Fe9  1  0.957  0.243  0.000  1.0
  Fe  Fe10  1  0.757  0.715  0.000  1.0
  Fe  Fe11  1  0.205  0.447  0.500  1.0
  Fe  Fe12  1  0.285  0.043  0.000  1.0
  Fe  Fe13  1  0.242  0.795  0.500  1.0
  P  P14  1  0.606  0.523  0.500  1.0
  P  P15  1  0.477  0.083  0.500  1.0
  P  P16  1  0.333  0.667  0.000  1.0
  P  P17  1  0.917  0.394  0.500  1.0
  P  P18  1  0.751  0.958  0.000  1.0
  P  P19  1  0.207  0.249  0.000  1.0
  P  P20  1  0.042  0.793  0.000  1.0
[/CIF]
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