The material structure described by LiVF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(7), and two equivalent F(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), one F(5), one F(6), and two equivalent F(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(2), one F(3), one F(7), one F(9), and two equivalent F(1) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second V site, V(2) is bonded to one F(2), one F(5), one F(6), one F(8), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1) and two equivalent V(2) atoms. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(1), and one V(2) atom to form a mixture of corner and edge-sharing FLi3V trigonal pyramids. In the sixth F site, F(6) is bonded in a water-like geometry to one Li(2) and one V(2) atom. In the seventh F site, F(7) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of corner and edge-sharing FLi3V tetrahedra. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent V(2) atoms. In the ninth F site, F(9) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.040
_cell_length_b   8.040
_cell_length_c   12.626
_cell_angle_alpha   59.833
_cell_angle_beta   59.833
_cell_angle_gamma   28.561
_symmetry_Int_Tables_number   1
_cell_volume   333.619
_cell_formula_units_Z   4
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  0.200  0.200  0.335  1.0
  Li  Li1  1  0.341  0.341  0.822  1.0
  Li  Li2  1  0.659  0.659  0.178  1.0
  Li  Li3  1  0.800  0.800  0.665  1.0
  V  V4  1  0.965  0.965  0.368  1.0
  V  V5  1  0.862  0.862  0.141  1.0
  V  V6  1  0.138  0.138  0.859  1.0
  V  V7  1  0.035  0.035  0.632  1.0
  F  F8  1  0.481  0.481  0.350  1.0
  F  F9  1  0.925  0.925  0.243  1.0
  F  F10  1  0.832  0.832  0.500  1.0
  F  F11  1  0.351  0.351  0.159  1.0
  F  F12  1  0.724  0.724  0.285  1.0
  F  F13  1  0.800  0.800  0.045  1.0
  F  F14  1  0.886  0.886  0.757  1.0
  F  F15  1  0.114  0.114  0.243  1.0
  F  F16  1  0.200  0.200  0.955  1.0
  F  F17  1  0.276  0.276  0.715  1.0
  F  F18  1  0.649  0.649  0.841  1.0
  F  F19  1  0.168  0.168  0.500  1.0
  F  F20  1  0.000  0.000  0.000  1.0
  F  F21  1  0.075  0.075  0.757  1.0
  F  F22  1  0.519  0.519  0.650  1.0
  F  F23  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by LiVF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(7), and two equivalent F(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), one F(5), one F(6), and two equivalent F(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(2), one F(3), one F(7), one F(9), and two equivalent F(1) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second V site, V(2) is bonded to one F(2), one F(5), one F(6), one F(8), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1) and two equivalent V(2) atoms. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(1), and one V(2) atom to form a mixture of corner and edge-sharing FLi3V trigonal pyramids. In the sixth F site, F(6) is bonded in a water-like geometry to one Li(2) and one V(2) atom. In the seventh F site, F(7) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of corner and edge-sharing FLi3V tetrahedra. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent V(2) atoms. In the ninth F site, F(9) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.040
_cell_length_b   8.040
_cell_length_c   12.626
_cell_angle_alpha   59.833
_cell_angle_beta   59.833
_cell_angle_gamma   28.561
_symmetry_Int_Tables_number   1
_cell_volume   333.619
_cell_formula_units_Z   4
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  0.200  0.200  0.335  1.0
  Li  Li1  1  0.341  0.341  0.822  1.0
  Li  Li2  1  0.659  0.659  0.178  1.0
  Li  Li3  1  0.800  0.800  0.665  1.0
  V  V4  1  0.965  0.965  0.368  1.0
  V  V5  1  0.862  0.862  0.141  1.0
  V  V6  1  0.138  0.138  0.859  1.0
  V  V7  1  0.035  0.035  0.632  1.0
  F  F8  1  0.481  0.481  0.350  1.0
  F  F9  1  0.925  0.925  0.243  1.0
  F  F10  1  0.832  0.832  0.500  1.0
  F  F11  1  0.351  0.351  0.159  1.0
  F  F12  1  0.724  0.724  0.285  1.0
  F  F13  1  0.800  0.800  0.045  1.0
  F  F14  1  0.886  0.886  0.757  1.0
  F  F15  1  0.114  0.114  0.243  1.0
  F  F16  1  0.200  0.200  0.955  1.0
  F  F17  1  0.276  0.276  0.715  1.0
  F  F18  1  0.649  0.649  0.841  1.0
  F  F19  1  0.168  0.168  0.500  1.0
  F  F20  1  0.000  0.000  0.000  1.0
  F  F21  1  0.075  0.075  0.757  1.0
  F  F22  1  0.519  0.519  0.650  1.0
  F  F23  1  0.000  0.000  0.500  1.0
[/CIF]
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