The structure described by LiCrPO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Cr(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Cr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.416
_cell_length_b   9.416
_cell_length_c   6.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   505.482
_cell_formula_units_Z   6
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  0.333  0.667  0.219  1.0
  Li  Li1  1  0.333  0.667  0.760  1.0
  Li  Li2  1  0.000  0.000  0.114  1.0
  Li  Li3  1  0.000  0.000  0.614  1.0
  Li  Li4  1  0.667  0.333  0.719  1.0
  Li  Li5  1  0.667  0.333  0.260  1.0
  Cr  Cr6  1  0.108  0.718  0.491  1.0
  Cr  Cr7  1  0.282  0.390  0.491  1.0
  Cr  Cr8  1  0.610  0.892  0.491  1.0
  Cr  Cr9  1  0.390  0.108  0.991  1.0
  Cr  Cr10  1  0.718  0.610  0.991  1.0
  Cr  Cr11  1  0.892  0.282  0.991  1.0
  P  P12  1  0.053  0.691  0.991  1.0
  P  P13  1  0.309  0.363  0.991  1.0
  P  P14  1  0.637  0.947  0.991  1.0
  P  P15  1  0.363  0.053  0.491  1.0
  P  P16  1  0.691  0.637  0.491  1.0
  P  P17  1  0.947  0.309  0.491  1.0
  O  O18  1  0.171  0.963  0.493  1.0
  O  O19  1  0.166  0.733  0.180  1.0
  O  O20  1  0.165  0.732  0.802  1.0
  O  O21  1  0.084  0.492  0.491  1.0
  O  O22  1  0.408  0.916  0.491  1.0
  O  O23  1  0.037  0.208  0.493  1.0
  O  O24  1  0.268  0.432  0.802  1.0
  O  O25  1  0.267  0.433  0.180  1.0
  O  O26  1  0.208  0.171  0.993  1.0
  O  O27  1  0.567  0.834  0.180  1.0
  O  O28  1  0.568  0.835  0.802  1.0
  O  O29  1  0.508  0.592  0.491  1.0
  O  O30  1  0.492  0.408  0.991  1.0
  O  O31  1  0.432  0.165  0.302  1.0
  O  O32  1  0.433  0.166  0.680  1.0
  O  O33  1  0.792  0.829  0.493  1.0
  O  O34  1  0.733  0.567  0.680  1.0
  O  O35  1  0.732  0.568  0.302  1.0
  O  O36  1  0.963  0.792  0.993  1.0
  O  O37  1  0.592  0.084  0.991  1.0
  O  O38  1  0.916  0.508  0.991  1.0
  O  O39  1  0.835  0.268  0.302  1.0
  O  O40  1  0.834  0.267  0.680  1.0
  O  O41  1  0.829  0.037  0.993  1.0
[/CIF]
.
The structure described by LiCrPO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Cr(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Cr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.416
_cell_length_b   9.416
_cell_length_c   6.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   505.482
_cell_formula_units_Z   6
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  0.333  0.667  0.219  1.0
  Li  Li1  1  0.333  0.667  0.760  1.0
  Li  Li2  1  0.000  0.000  0.114  1.0
  Li  Li3  1  0.000  0.000  0.614  1.0
  Li  Li4  1  0.667  0.333  0.719  1.0
  Li  Li5  1  0.667  0.333  0.260  1.0
  Cr  Cr6  1  0.108  0.718  0.491  1.0
  Cr  Cr7  1  0.282  0.390  0.491  1.0
  Cr  Cr8  1  0.610  0.892  0.491  1.0
  Cr  Cr9  1  0.390  0.108  0.991  1.0
  Cr  Cr10  1  0.718  0.610  0.991  1.0
  Cr  Cr11  1  0.892  0.282  0.991  1.0
  P  P12  1  0.053  0.691  0.991  1.0
  P  P13  1  0.309  0.363  0.991  1.0
  P  P14  1  0.637  0.947  0.991  1.0
  P  P15  1  0.363  0.053  0.491  1.0
  P  P16  1  0.691  0.637  0.491  1.0
  P  P17  1  0.947  0.309  0.491  1.0
  O  O18  1  0.171  0.963  0.493  1.0
  O  O19  1  0.166  0.733  0.180  1.0
  O  O20  1  0.165  0.732  0.802  1.0
  O  O21  1  0.084  0.492  0.491  1.0
  O  O22  1  0.408  0.916  0.491  1.0
  O  O23  1  0.037  0.208  0.493  1.0
  O  O24  1  0.268  0.432  0.802  1.0
  O  O25  1  0.267  0.433  0.180  1.0
  O  O26  1  0.208  0.171  0.993  1.0
  O  O27  1  0.567  0.834  0.180  1.0
  O  O28  1  0.568  0.835  0.802  1.0
  O  O29  1  0.508  0.592  0.491  1.0
  O  O30  1  0.492  0.408  0.991  1.0
  O  O31  1  0.432  0.165  0.302  1.0
  O  O32  1  0.433  0.166  0.680  1.0
  O  O33  1  0.792  0.829  0.493  1.0
  O  O34  1  0.733  0.567  0.680  1.0
  O  O35  1  0.732  0.568  0.302  1.0
  O  O36  1  0.963  0.792  0.993  1.0
  O  O37  1  0.592  0.084  0.991  1.0
  O  O38  1  0.916  0.508  0.991  1.0
  O  O39  1  0.835  0.268  0.302  1.0
  O  O40  1  0.834  0.267  0.680  1.0
  O  O41  1  0.829  0.037  0.993  1.0
[/CIF]
.