The material described by Li3Fe2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Fe2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.118
_cell_length_b   5.237
_cell_length_c   12.454
_cell_angle_alpha   101.045
_cell_angle_beta   89.177
_cell_angle_gamma   118.696
_symmetry_Int_Tables_number   1
_cell_volume   286.188
_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  0.790  0.195  0.999  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.210  0.805  0.001  1.0
  Fe  Fe3  1  0.864  0.063  0.231  1.0
  Fe  Fe4  1  0.136  0.937  0.769  1.0
  P  P5  1  0.706  0.411  0.372  1.0
  P  P6  1  0.464  0.430  0.143  1.0
  P  P7  1  0.536  0.570  0.857  1.0
  P  P8  1  0.294  0.589  0.628  1.0
  H  H9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.852  0.221  0.367  1.0
  O  O11  1  0.706  0.362  0.121  1.0
  O  O12  1  0.146  0.224  0.099  1.0
  O  O13  1  0.430  0.338  0.274  1.0
  O  O14  1  0.544  0.315  0.477  1.0
  O  O15  1  0.463  0.241  0.887  1.0
  O  O16  1  0.912  0.742  0.349  1.0
  O  O17  1  0.088  0.258  0.651  1.0
  O  O18  1  0.537  0.759  0.113  1.0
  O  O19  1  0.456  0.685  0.523  1.0
  O  O20  1  0.570  0.662  0.726  1.0
  O  O21  1  0.854  0.776  0.901  1.0
  O  O22  1  0.294  0.638  0.879  1.0
  O  O23  1  0.148  0.779  0.633  1.0
[/CIF]
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The material described by Li3Fe2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Fe2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.118
_cell_length_b   5.237
_cell_length_c   12.454
_cell_angle_alpha   101.045
_cell_angle_beta   89.177
_cell_angle_gamma   118.696
_symmetry_Int_Tables_number   1
_cell_volume   286.188
_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  0.790  0.195  0.999  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.210  0.805  0.001  1.0
  Fe  Fe3  1  0.864  0.063  0.231  1.0
  Fe  Fe4  1  0.136  0.937  0.769  1.0
  P  P5  1  0.706  0.411  0.372  1.0
  P  P6  1  0.464  0.430  0.143  1.0
  P  P7  1  0.536  0.570  0.857  1.0
  P  P8  1  0.294  0.589  0.628  1.0
  H  H9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.852  0.221  0.367  1.0
  O  O11  1  0.706  0.362  0.121  1.0
  O  O12  1  0.146  0.224  0.099  1.0
  O  O13  1  0.430  0.338  0.274  1.0
  O  O14  1  0.544  0.315  0.477  1.0
  O  O15  1  0.463  0.241  0.887  1.0
  O  O16  1  0.912  0.742  0.349  1.0
  O  O17  1  0.088  0.258  0.651  1.0
  O  O18  1  0.537  0.759  0.113  1.0
  O  O19  1  0.456  0.685  0.523  1.0
  O  O20  1  0.570  0.662  0.726  1.0
  O  O21  1  0.854  0.776  0.901  1.0
  O  O22  1  0.294  0.638  0.879  1.0
  O  O23  1  0.148  0.779  0.633  1.0
[/CIF]
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