The material structure described by LiVFeP2(O4F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one V(1), one Fe(1), one O(1), one O(7), and one F(1) atom. V(1) is bonded in a 6-coordinate geometry to one Li(1), one P(1), one P(2), one O(3), one O(5), and one O(6) atom. Fe(1) is bonded in a 5-coordinate geometry to one Li(1), one P(1), one P(2), one O(2), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one V(1), one Fe(1), one O(2), and one O(5) atom. In the second P site, P(2) is bonded in a 2-coordinate geometry to one V(1), one Fe(1), one O(4), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one F(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one O(7) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one V(1) and one F(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one P(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one V(1) and one F(1) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Li(1), one Fe(1), one P(2), and one O(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one F(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(1), one O(6), and one O(8) atom. In the second F site, F(2) is bonded in a distorted water-like geometry to one O(1) and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVFeP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.162
_cell_length_b   5.348
_cell_length_c   7.387
_cell_angle_alpha   109.539
_cell_angle_beta   105.747
_cell_angle_gamma   97.527
_symmetry_Int_Tables_number   1
_cell_volume   179.347
_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  0.565  0.207  0.180  1.0
  V  V1  1  0.009  0.009  0.995  1.0
  Fe  Fe2  1  0.495  0.489  0.506  1.0
  P  P3  1  0.917  0.598  0.759  1.0
  P  P4  1  0.080  0.405  0.240  1.0
  O  O5  1  0.445  0.309  0.912  1.0
  O  O6  1  0.147  0.613  0.604  1.0
  O  O7  1  0.033  0.994  0.664  1.0
  O  O8  1  0.996  0.548  0.123  1.0
  O  O9  1  0.947  0.412  0.900  1.0
  O  O10  1  0.980  0.009  0.335  1.0
  O  O11  1  0.871  0.407  0.388  1.0
  O  O12  1  0.555  0.683  0.085  1.0
  F  F13  1  0.622  0.810  0.257  1.0
  F  F14  1  0.379  0.203  0.741  1.0
[/CIF]
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The material structure described by LiVFeP2(O4F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one V(1), one Fe(1), one O(1), one O(7), and one F(1) atom. V(1) is bonded in a 6-coordinate geometry to one Li(1), one P(1), one P(2), one O(3), one O(5), and one O(6) atom. Fe(1) is bonded in a 5-coordinate geometry to one Li(1), one P(1), one P(2), one O(2), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one V(1), one Fe(1), one O(2), and one O(5) atom. In the second P site, P(2) is bonded in a 2-coordinate geometry to one V(1), one Fe(1), one O(4), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one F(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one O(7) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one V(1) and one F(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one P(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one V(1) and one F(1) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Li(1), one Fe(1), one P(2), and one O(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one F(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(1), one O(6), and one O(8) atom. In the second F site, F(2) is bonded in a distorted water-like geometry to one O(1) and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVFeP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.162
_cell_length_b   5.348
_cell_length_c   7.387
_cell_angle_alpha   109.539
_cell_angle_beta   105.747
_cell_angle_gamma   97.527
_symmetry_Int_Tables_number   1
_cell_volume   179.347
_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  0.565  0.207  0.180  1.0
  V  V1  1  0.009  0.009  0.995  1.0
  Fe  Fe2  1  0.495  0.489  0.506  1.0
  P  P3  1  0.917  0.598  0.759  1.0
  P  P4  1  0.080  0.405  0.240  1.0
  O  O5  1  0.445  0.309  0.912  1.0
  O  O6  1  0.147  0.613  0.604  1.0
  O  O7  1  0.033  0.994  0.664  1.0
  O  O8  1  0.996  0.548  0.123  1.0
  O  O9  1  0.947  0.412  0.900  1.0
  O  O10  1  0.980  0.009  0.335  1.0
  O  O11  1  0.871  0.407  0.388  1.0
  O  O12  1  0.555  0.683  0.085  1.0
  F  F13  1  0.622  0.810  0.257  1.0
  F  F14  1  0.379  0.203  0.741  1.0
[/CIF]
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