The crystal structure described by LiCrPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Cr(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.994
_cell_length_b   4.994
_cell_length_c   6.467
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   67.958
_symmetry_Int_Tables_number   1
_cell_volume   149.474
_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  0.500  0.500  1.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.793  0.793  0.750  1.0
  Cr  Cr3  1  0.207  0.207  0.250  1.0
  P  P4  1  0.145  0.145  0.750  1.0
  P  P5  1  0.855  0.855  0.250  1.0
  O  O6  1  0.192  0.737  0.250  1.0
  O  O7  1  0.263  0.808  0.750  1.0
  O  O8  1  0.737  0.192  0.250  1.0
  O  O9  1  0.808  0.263  0.750  1.0
  O  O10  1  0.744  0.744  0.057  1.0
  O  O11  1  0.256  0.256  0.557  1.0
  O  O12  1  0.256  0.256  0.943  1.0
  O  O13  1  0.744  0.744  0.443  1.0
[/CIF]
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The crystal structure described by LiCrPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Cr(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.994
_cell_length_b   4.994
_cell_length_c   6.467
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   67.958
_symmetry_Int_Tables_number   1
_cell_volume   149.474
_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  0.500  0.500  1.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.793  0.793  0.750  1.0
  Cr  Cr3  1  0.207  0.207  0.250  1.0
  P  P4  1  0.145  0.145  0.750  1.0
  P  P5  1  0.855  0.855  0.250  1.0
  O  O6  1  0.192  0.737  0.250  1.0
  O  O7  1  0.263  0.808  0.750  1.0
  O  O8  1  0.737  0.192  0.250  1.0
  O  O9  1  0.808  0.263  0.750  1.0
  O  O10  1  0.744  0.744  0.057  1.0
  O  O11  1  0.256  0.256  0.557  1.0
  O  O12  1  0.256  0.256  0.943  1.0
  O  O13  1  0.744  0.744  0.443  1.0
[/CIF]
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