The material structure described by LiCrPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent Cr(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Cr(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(1)O4F2 octahedra, corners with four equivalent Li(1)O4F square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O4F2 octahedra, corners with two equivalent Cr(2)O4F2 octahedra, corners with two equivalent Li(1)O4F square pyramids, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 33-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_LiCrPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.355
_cell_length_c   7.284
_cell_angle_alpha   106.980
_cell_angle_beta   108.377
_cell_angle_gamma   98.109
_symmetry_Int_Tables_number   1
_cell_volume   178.036
_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  0.272  0.615  0.190  1.0
  Li  Li1  1  0.728  0.385  0.810  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.322  0.643  0.761  1.0
  P  P5  1  0.678  0.357  0.239  1.0
  O  O6  1  0.307  0.340  0.657  1.0
  O  O7  1  0.693  0.660  0.343  1.0
  O  O8  1  0.369  0.245  0.083  1.0
  O  O9  1  0.746  0.213  0.394  1.0
  O  O10  1  0.631  0.755  0.917  1.0
  O  O11  1  0.254  0.787  0.606  1.0
  O  O12  1  0.123  0.666  0.886  1.0
  O  O13  1  0.877  0.334  0.114  1.0
  F  F14  1  0.126  0.932  0.263  1.0
  F  F15  1  0.874  0.068  0.737  1.0
[/CIF]
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The material structure described by LiCrPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent Cr(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Cr(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(1)O4F2 octahedra, corners with four equivalent Li(1)O4F square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O4F2 octahedra, corners with two equivalent Cr(2)O4F2 octahedra, corners with two equivalent Li(1)O4F square pyramids, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 33-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_LiCrPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.355
_cell_length_c   7.284
_cell_angle_alpha   106.980
_cell_angle_beta   108.377
_cell_angle_gamma   98.109
_symmetry_Int_Tables_number   1
_cell_volume   178.036
_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  0.272  0.615  0.190  1.0
  Li  Li1  1  0.728  0.385  0.810  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.322  0.643  0.761  1.0
  P  P5  1  0.678  0.357  0.239  1.0
  O  O6  1  0.307  0.340  0.657  1.0
  O  O7  1  0.693  0.660  0.343  1.0
  O  O8  1  0.369  0.245  0.083  1.0
  O  O9  1  0.746  0.213  0.394  1.0
  O  O10  1  0.631  0.755  0.917  1.0
  O  O11  1  0.254  0.787  0.606  1.0
  O  O12  1  0.123  0.666  0.886  1.0
  O  O13  1  0.877  0.334  0.114  1.0
  F  F14  1  0.126  0.932  0.263  1.0
  F  F15  1  0.874  0.068  0.737  1.0
[/CIF]
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