The crystal structure described by LiCrPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted CrO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-84°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate 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   5.121
_cell_length_b   9.249
_cell_length_c   6.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.271
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.950  0.362  0.250  1.0
  Cr  Cr5  1  0.550  0.862  0.250  1.0
  Cr  Cr6  1  0.450  0.138  0.750  1.0
  Cr  Cr7  1  0.050  0.638  0.750  1.0
  P  P8  1  0.463  0.188  0.250  1.0
  P  P9  1  0.963  0.312  0.750  1.0
  P  P10  1  0.037  0.688  0.250  1.0
  P  P11  1  0.537  0.812  0.750  1.0
  O  O12  1  0.764  0.160  0.250  1.0
  O  O13  1  0.264  0.340  0.750  1.0
  O  O14  1  0.736  0.660  0.250  1.0
  O  O15  1  0.236  0.840  0.750  1.0
  O  O16  1  0.903  0.146  0.750  1.0
  O  O17  1  0.403  0.354  0.250  1.0
  O  O18  1  0.597  0.646  0.750  1.0
  O  O19  1  0.097  0.854  0.250  1.0
  O  O20  1  0.340  0.114  0.057  1.0
  O  O21  1  0.340  0.114  0.443  1.0
  O  O22  1  0.840  0.386  0.943  1.0
  O  O23  1  0.840  0.386  0.557  1.0
  O  O24  1  0.160  0.614  0.057  1.0
  O  O25  1  0.160  0.614  0.443  1.0
  O  O26  1  0.660  0.886  0.557  1.0
  O  O27  1  0.660  0.886  0.943  1.0
[/CIF]
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The crystal structure described by LiCrPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted CrO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-84°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate 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   5.121
_cell_length_b   9.249
_cell_length_c   6.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.271
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.950  0.362  0.250  1.0
  Cr  Cr5  1  0.550  0.862  0.250  1.0
  Cr  Cr6  1  0.450  0.138  0.750  1.0
  Cr  Cr7  1  0.050  0.638  0.750  1.0
  P  P8  1  0.463  0.188  0.250  1.0
  P  P9  1  0.963  0.312  0.750  1.0
  P  P10  1  0.037  0.688  0.250  1.0
  P  P11  1  0.537  0.812  0.750  1.0
  O  O12  1  0.764  0.160  0.250  1.0
  O  O13  1  0.264  0.340  0.750  1.0
  O  O14  1  0.736  0.660  0.250  1.0
  O  O15  1  0.236  0.840  0.750  1.0
  O  O16  1  0.903  0.146  0.750  1.0
  O  O17  1  0.403  0.354  0.250  1.0
  O  O18  1  0.597  0.646  0.750  1.0
  O  O19  1  0.097  0.854  0.250  1.0
  O  O20  1  0.340  0.114  0.057  1.0
  O  O21  1  0.340  0.114  0.443  1.0
  O  O22  1  0.840  0.386  0.943  1.0
  O  O23  1  0.840  0.386  0.557  1.0
  O  O24  1  0.160  0.614  0.057  1.0
  O  O25  1  0.160  0.614  0.443  1.0
  O  O26  1  0.660  0.886  0.557  1.0
  O  O27  1  0.660  0.886  0.943  1.0
[/CIF]
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