The crystal structure described by Li2Fe(PO3)4 crystallizes in the tetragonal P4/nbm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with eight equivalent P(1)O4 tetrahedra. Fe(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-72°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent P(1) atoms. is represented by the CIF card [CIF]
data_Li2Fe(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.376
_cell_length_b   9.376
_cell_length_c   4.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.447
_cell_formula_units_Z   2
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  0.250  0.250  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.750  0.750  0.500  1.0
  Li  Li3  1  0.250  0.750  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  P  P6  1  0.000  0.276  0.000  1.0
  P  P7  1  0.776  0.500  0.000  1.0
  P  P8  1  0.224  0.500  0.000  1.0
  P  P9  1  0.000  0.724  0.000  1.0
  P  P10  1  0.500  0.776  0.000  1.0
  P  P11  1  0.276  0.000  0.000  1.0
  P  P12  1  0.724  0.000  0.000  1.0
  P  P13  1  0.500  0.224  0.000  1.0
  O  O14  1  0.570  0.300  0.246  1.0
  O  O15  1  0.430  0.300  0.754  1.0
  O  O16  1  0.115  0.385  0.855  1.0
  O  O17  1  0.885  0.385  0.145  1.0
  O  O18  1  0.300  0.430  0.246  1.0
  O  O19  1  0.700  0.430  0.754  1.0
  O  O20  1  0.700  0.570  0.246  1.0
  O  O21  1  0.300  0.570  0.754  1.0
  O  O22  1  0.115  0.615  0.145  1.0
  O  O23  1  0.885  0.615  0.855  1.0
  O  O24  1  0.430  0.700  0.246  1.0
  O  O25  1  0.570  0.700  0.754  1.0
  O  O26  1  0.930  0.800  0.246  1.0
  O  O27  1  0.070  0.800  0.754  1.0
  O  O28  1  0.385  0.885  0.855  1.0
  O  O29  1  0.615  0.885  0.145  1.0
  O  O30  1  0.200  0.930  0.246  1.0
  O  O31  1  0.800  0.930  0.754  1.0
  O  O32  1  0.800  0.070  0.246  1.0
  O  O33  1  0.200  0.070  0.754  1.0
  O  O34  1  0.385  0.115  0.145  1.0
  O  O35  1  0.615  0.115  0.855  1.0
  O  O36  1  0.930  0.200  0.754  1.0
  O  O37  1  0.070  0.200  0.246  1.0
[/CIF]
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The crystal structure described by Li2Fe(PO3)4 crystallizes in the tetragonal P4/nbm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with eight equivalent P(1)O4 tetrahedra. Fe(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-72°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent P(1) atoms. is represented by the CIF card [CIF]
data_Li2Fe(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.376
_cell_length_b   9.376
_cell_length_c   4.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.447
_cell_formula_units_Z   2
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  0.250  0.250  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.750  0.750  0.500  1.0
  Li  Li3  1  0.250  0.750  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  P  P6  1  0.000  0.276  0.000  1.0
  P  P7  1  0.776  0.500  0.000  1.0
  P  P8  1  0.224  0.500  0.000  1.0
  P  P9  1  0.000  0.724  0.000  1.0
  P  P10  1  0.500  0.776  0.000  1.0
  P  P11  1  0.276  0.000  0.000  1.0
  P  P12  1  0.724  0.000  0.000  1.0
  P  P13  1  0.500  0.224  0.000  1.0
  O  O14  1  0.570  0.300  0.246  1.0
  O  O15  1  0.430  0.300  0.754  1.0
  O  O16  1  0.115  0.385  0.855  1.0
  O  O17  1  0.885  0.385  0.145  1.0
  O  O18  1  0.300  0.430  0.246  1.0
  O  O19  1  0.700  0.430  0.754  1.0
  O  O20  1  0.700  0.570  0.246  1.0
  O  O21  1  0.300  0.570  0.754  1.0
  O  O22  1  0.115  0.615  0.145  1.0
  O  O23  1  0.885  0.615  0.855  1.0
  O  O24  1  0.430  0.700  0.246  1.0
  O  O25  1  0.570  0.700  0.754  1.0
  O  O26  1  0.930  0.800  0.246  1.0
  O  O27  1  0.070  0.800  0.754  1.0
  O  O28  1  0.385  0.885  0.855  1.0
  O  O29  1  0.615  0.885  0.145  1.0
  O  O30  1  0.200  0.930  0.246  1.0
  O  O31  1  0.800  0.930  0.754  1.0
  O  O32  1  0.800  0.070  0.246  1.0
  O  O33  1  0.200  0.070  0.754  1.0
  O  O34  1  0.385  0.115  0.145  1.0
  O  O35  1  0.615  0.115  0.855  1.0
  O  O36  1  0.930  0.200  0.754  1.0
  O  O37  1  0.070  0.200  0.246  1.0
[/CIF]
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