The material described by Li(FeGe)6 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(4), and six equivalent Ge(2) atoms to form corner-sharing LiFe12Ge8 hexagonal bipyramids. In the second Li site, Li(2) is bonded to six equivalent Fe(1), six equivalent Fe(2), two equivalent Ge(1), and six equivalent Ge(3) atoms to form a mixture of distorted corner and face-sharing LiFe12Ge8 hexagonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), two equivalent Fe(2), one Ge(1), one Ge(4), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Fe(1), three equivalent Fe(2), and one Ge(1) atom. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 8-coordinate geometry to one Li(1), six equivalent Fe(1), and one Ge(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(FeGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.688
_cell_length_b   8.688
_cell_length_c   8.100
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   529.518
_cell_formula_units_Z   3
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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.667  0.333  0.000  1.0
  Li  Li2  1  0.333  0.667  0.000  1.0
  Fe  Fe3  1  0.167  0.334  0.247  1.0
  Fe  Fe4  1  0.833  0.666  0.753  1.0
  Fe  Fe5  1  0.666  0.833  0.753  1.0
  Fe  Fe6  1  0.833  0.666  0.247  1.0
  Fe  Fe7  1  0.334  0.167  0.753  1.0
  Fe  Fe8  1  0.500  0.000  0.256  1.0
  Fe  Fe9  1  0.334  0.167  0.247  1.0
  Fe  Fe10  1  0.167  0.833  0.247  1.0
  Fe  Fe11  1  0.833  0.167  0.753  1.0
  Fe  Fe12  1  0.500  0.500  0.744  1.0
  Fe  Fe13  1  0.167  0.334  0.753  1.0
  Fe  Fe14  1  0.666  0.833  0.247  1.0
  Fe  Fe15  1  1.000  0.500  0.744  1.0
  Fe  Fe16  1  0.833  0.167  0.247  1.0
  Fe  Fe17  1  0.167  0.833  0.753  1.0
  Fe  Fe18  1  0.500  0.500  0.256  1.0
  Fe  Fe19  1  0.500  1.000  0.744  1.0
  Fe  Fe20  1  1.000  0.500  0.256  1.0
  Ge  Ge21  1  0.333  0.667  0.342  1.0
  Ge  Ge22  1  0.667  0.333  0.342  1.0
  Ge  Ge23  1  1.000  0.676  0.500  1.0
  Ge  Ge24  1  0.658  0.658  0.000  1.0
  Ge  Ge25  1  0.667  0.333  0.658  1.0
  Ge  Ge26  1  0.324  0.324  0.500  1.0
  Ge  Ge27  1  0.333  0.667  0.658  1.0
  Ge  Ge28  1  0.000  0.324  0.500  1.0
  Ge  Ge29  1  0.676  1.000  0.500  1.0
  Ge  Ge30  1  1.000  0.658  0.000  1.0
  Ge  Ge31  1  1.000  1.000  0.157  1.0
  Ge  Ge32  1  0.342  0.000  0.000  1.0
  Ge  Ge33  1  0.342  0.342  1.000  1.0
  Ge  Ge34  1  0.658  1.000  1.000  1.0
  Ge  Ge35  1  1.000  0.000  0.843  1.0
  Ge  Ge36  1  0.676  0.676  0.500  1.0
  Ge  Ge37  1  0.000  0.342  1.000  1.0
  Ge  Ge38  1  0.324  0.000  0.500  1.0
[/CIF]
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The material described by Li(FeGe)6 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(4), and six equivalent Ge(2) atoms to form corner-sharing LiFe12Ge8 hexagonal bipyramids. In the second Li site, Li(2) is bonded to six equivalent Fe(1), six equivalent Fe(2), two equivalent Ge(1), and six equivalent Ge(3) atoms to form a mixture of distorted corner and face-sharing LiFe12Ge8 hexagonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), two equivalent Fe(2), one Ge(1), one Ge(4), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Fe(1), three equivalent Fe(2), and one Ge(1) atom. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 8-coordinate geometry to one Li(1), six equivalent Fe(1), and one Ge(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(FeGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.688
_cell_length_b   8.688
_cell_length_c   8.100
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   529.518
_cell_formula_units_Z   3
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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.667  0.333  0.000  1.0
  Li  Li2  1  0.333  0.667  0.000  1.0
  Fe  Fe3  1  0.167  0.334  0.247  1.0
  Fe  Fe4  1  0.833  0.666  0.753  1.0
  Fe  Fe5  1  0.666  0.833  0.753  1.0
  Fe  Fe6  1  0.833  0.666  0.247  1.0
  Fe  Fe7  1  0.334  0.167  0.753  1.0
  Fe  Fe8  1  0.500  0.000  0.256  1.0
  Fe  Fe9  1  0.334  0.167  0.247  1.0
  Fe  Fe10  1  0.167  0.833  0.247  1.0
  Fe  Fe11  1  0.833  0.167  0.753  1.0
  Fe  Fe12  1  0.500  0.500  0.744  1.0
  Fe  Fe13  1  0.167  0.334  0.753  1.0
  Fe  Fe14  1  0.666  0.833  0.247  1.0
  Fe  Fe15  1  1.000  0.500  0.744  1.0
  Fe  Fe16  1  0.833  0.167  0.247  1.0
  Fe  Fe17  1  0.167  0.833  0.753  1.0
  Fe  Fe18  1  0.500  0.500  0.256  1.0
  Fe  Fe19  1  0.500  1.000  0.744  1.0
  Fe  Fe20  1  1.000  0.500  0.256  1.0
  Ge  Ge21  1  0.333  0.667  0.342  1.0
  Ge  Ge22  1  0.667  0.333  0.342  1.0
  Ge  Ge23  1  1.000  0.676  0.500  1.0
  Ge  Ge24  1  0.658  0.658  0.000  1.0
  Ge  Ge25  1  0.667  0.333  0.658  1.0
  Ge  Ge26  1  0.324  0.324  0.500  1.0
  Ge  Ge27  1  0.333  0.667  0.658  1.0
  Ge  Ge28  1  0.000  0.324  0.500  1.0
  Ge  Ge29  1  0.676  1.000  0.500  1.0
  Ge  Ge30  1  1.000  0.658  0.000  1.0
  Ge  Ge31  1  1.000  1.000  0.157  1.0
  Ge  Ge32  1  0.342  0.000  0.000  1.0
  Ge  Ge33  1  0.342  0.342  1.000  1.0
  Ge  Ge34  1  0.658  1.000  1.000  1.0
  Ge  Ge35  1  1.000  0.000  0.843  1.0
  Ge  Ge36  1  0.676  0.676  0.500  1.0
  Ge  Ge37  1  0.000  0.342  1.000  1.0
  Ge  Ge38  1  0.324  0.000  0.500  1.0
[/CIF]
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