The material structure described by LiCrF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(3), one F(5), one F(9), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(4), one F(6), one F(8), and two equivalent F(9) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the second Cr site, Cr(2) is bonded to one F(2), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cr(1) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one Cr(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Cr(2) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to two equivalent Li(2) and two equivalent Cr(2) atoms. In the ninth F site, F(9) is bonded to one Li(1), two equivalent Li(2), and one Cr(2) atom to form corner-sharing FLi3Cr trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.370
_cell_length_b   9.370
_cell_length_c   7.363
_cell_angle_alpha   81.048
_cell_angle_beta   81.048
_cell_angle_gamma   66.112
_symmetry_Int_Tables_number   1
_cell_volume   580.855
_cell_formula_units_Z   8
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  0.889  0.487  0.892  1.0
  Li  Li1  1  0.487  0.889  0.392  1.0
  Li  Li2  1  0.611  0.618  0.159  1.0
  Li  Li3  1  0.618  0.611  0.659  1.0
  Li  Li4  1  0.382  0.389  0.341  1.0
  Li  Li5  1  0.389  0.382  0.841  1.0
  Li  Li6  1  0.513  0.111  0.608  1.0
  Li  Li7  1  0.111  0.513  0.108  1.0
  Cr  Cr8  1  0.821  0.829  0.090  1.0
  Cr  Cr9  1  0.829  0.821  0.590  1.0
  Cr  Cr10  1  0.744  0.251  0.998  1.0
  Cr  Cr11  1  0.749  0.256  0.502  1.0
  Cr  Cr12  1  0.251  0.744  0.498  1.0
  Cr  Cr13  1  0.256  0.749  0.002  1.0
  Cr  Cr14  1  0.171  0.179  0.410  1.0
  Cr  Cr15  1  0.179  0.171  0.910  1.0
  F  F16  1  0.889  0.763  0.338  1.0
  F  F17  1  0.968  0.168  0.399  1.0
  F  F18  1  0.896  0.609  0.680  1.0
  F  F19  1  0.824  0.618  0.087  1.0
  F  F20  1  0.763  0.889  0.838  1.0
  F  F21  1  0.951  0.269  0.002  1.0
  F  F22  1  0.747  0.455  0.506  1.0
  F  F23  1  0.609  0.896  0.180  1.0
  F  F24  1  0.618  0.824  0.587  1.0
  F  F25  1  0.832  0.032  0.101  1.0
  F  F26  1  0.815  0.185  0.750  1.0
  F  F27  1  0.673  0.327  0.250  1.0
  F  F28  1  0.731  0.049  0.498  1.0
  F  F29  1  0.681  0.471  0.901  1.0
  F  F30  1  0.471  0.681  0.401  1.0
  F  F31  1  0.455  0.747  0.006  1.0
  F  F32  1  0.269  0.951  0.502  1.0
  F  F33  1  0.545  0.253  0.994  1.0
  F  F34  1  0.529  0.319  0.599  1.0
  F  F35  1  0.319  0.529  0.099  1.0
  F  F36  1  0.327  0.673  0.750  1.0
  F  F37  1  0.185  0.815  0.250  1.0
  F  F38  1  0.168  0.968  0.899  1.0
  F  F39  1  0.382  0.176  0.413  1.0
  F  F40  1  0.391  0.104  0.820  1.0
  F  F41  1  0.253  0.545  0.494  1.0
  F  F42  1  0.049  0.731  0.998  1.0
  F  F43  1  0.237  0.111  0.162  1.0
  F  F44  1  0.176  0.382  0.913  1.0
  F  F45  1  0.104  0.391  0.320  1.0
  F  F46  1  0.032  0.832  0.601  1.0
  F  F47  1  0.111  0.237  0.662  1.0
[/CIF]
.
The material structure described by LiCrF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(3), one F(5), one F(9), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(4), one F(6), one F(8), and two equivalent F(9) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the second Cr site, Cr(2) is bonded to one F(2), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cr(1) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one Cr(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Cr(2) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to two equivalent Li(2) and two equivalent Cr(2) atoms. In the ninth F site, F(9) is bonded to one Li(1), two equivalent Li(2), and one Cr(2) atom to form corner-sharing FLi3Cr trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.370
_cell_length_b   9.370
_cell_length_c   7.363
_cell_angle_alpha   81.048
_cell_angle_beta   81.048
_cell_angle_gamma   66.112
_symmetry_Int_Tables_number   1
_cell_volume   580.855
_cell_formula_units_Z   8
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  0.889  0.487  0.892  1.0
  Li  Li1  1  0.487  0.889  0.392  1.0
  Li  Li2  1  0.611  0.618  0.159  1.0
  Li  Li3  1  0.618  0.611  0.659  1.0
  Li  Li4  1  0.382  0.389  0.341  1.0
  Li  Li5  1  0.389  0.382  0.841  1.0
  Li  Li6  1  0.513  0.111  0.608  1.0
  Li  Li7  1  0.111  0.513  0.108  1.0
  Cr  Cr8  1  0.821  0.829  0.090  1.0
  Cr  Cr9  1  0.829  0.821  0.590  1.0
  Cr  Cr10  1  0.744  0.251  0.998  1.0
  Cr  Cr11  1  0.749  0.256  0.502  1.0
  Cr  Cr12  1  0.251  0.744  0.498  1.0
  Cr  Cr13  1  0.256  0.749  0.002  1.0
  Cr  Cr14  1  0.171  0.179  0.410  1.0
  Cr  Cr15  1  0.179  0.171  0.910  1.0
  F  F16  1  0.889  0.763  0.338  1.0
  F  F17  1  0.968  0.168  0.399  1.0
  F  F18  1  0.896  0.609  0.680  1.0
  F  F19  1  0.824  0.618  0.087  1.0
  F  F20  1  0.763  0.889  0.838  1.0
  F  F21  1  0.951  0.269  0.002  1.0
  F  F22  1  0.747  0.455  0.506  1.0
  F  F23  1  0.609  0.896  0.180  1.0
  F  F24  1  0.618  0.824  0.587  1.0
  F  F25  1  0.832  0.032  0.101  1.0
  F  F26  1  0.815  0.185  0.750  1.0
  F  F27  1  0.673  0.327  0.250  1.0
  F  F28  1  0.731  0.049  0.498  1.0
  F  F29  1  0.681  0.471  0.901  1.0
  F  F30  1  0.471  0.681  0.401  1.0
  F  F31  1  0.455  0.747  0.006  1.0
  F  F32  1  0.269  0.951  0.502  1.0
  F  F33  1  0.545  0.253  0.994  1.0
  F  F34  1  0.529  0.319  0.599  1.0
  F  F35  1  0.319  0.529  0.099  1.0
  F  F36  1  0.327  0.673  0.750  1.0
  F  F37  1  0.185  0.815  0.250  1.0
  F  F38  1  0.168  0.968  0.899  1.0
  F  F39  1  0.382  0.176  0.413  1.0
  F  F40  1  0.391  0.104  0.820  1.0
  F  F41  1  0.253  0.545  0.494  1.0
  F  F42  1  0.049  0.731  0.998  1.0
  F  F43  1  0.237  0.111  0.162  1.0
  F  F44  1  0.176  0.382  0.913  1.0
  F  F45  1  0.104  0.391  0.320  1.0
  F  F46  1  0.032  0.832  0.601  1.0
  F  F47  1  0.111  0.237  0.662  1.0
[/CIF]
.