The compound described by LiCrPO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-72°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-72°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-57°. 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 Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), 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(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_LiCrPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.134
_cell_length_c   10.520
_cell_angle_alpha   69.734
_cell_angle_beta   69.734
_cell_angle_gamma   43.174
_symmetry_Int_Tables_number   1
_cell_volume   339.937
_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  0.996  0.004  0.750  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.004  0.996  0.250  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.624  0.625  0.814  1.0
  P  P9  1  0.376  0.375  0.186  1.0
  P  P10  1  0.625  0.624  0.314  1.0
  P  P11  1  0.375  0.376  0.686  1.0
  O  O12  1  0.320  0.314  0.843  1.0
  O  O13  1  0.696  0.713  0.890  1.0
  O  O14  1  0.314  0.785  0.852  1.0
  O  O15  1  0.815  0.308  0.852  1.0
  O  O16  1  0.176  0.078  0.033  1.0
  O  O17  1  0.824  0.922  0.967  1.0
  O  O18  1  0.680  0.686  0.157  1.0
  O  O19  1  0.304  0.287  0.110  1.0
  O  O20  1  0.785  0.314  0.352  1.0
  O  O21  1  0.686  0.215  0.148  1.0
  O  O22  1  0.308  0.815  0.352  1.0
  O  O23  1  0.185  0.692  0.148  1.0
  O  O24  1  0.314  0.320  0.343  1.0
  O  O25  1  0.713  0.696  0.390  1.0
  O  O26  1  0.215  0.686  0.648  1.0
  O  O27  1  0.922  0.824  0.467  1.0
  O  O28  1  0.078  0.176  0.533  1.0
  O  O29  1  0.692  0.185  0.648  1.0
  O  O30  1  0.686  0.680  0.657  1.0
  O  O31  1  0.287  0.304  0.610  1.0
[/CIF]
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The compound described by LiCrPO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-72°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-72°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-57°. 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 Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), 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(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_LiCrPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.134
_cell_length_c   10.520
_cell_angle_alpha   69.734
_cell_angle_beta   69.734
_cell_angle_gamma   43.174
_symmetry_Int_Tables_number   1
_cell_volume   339.937
_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  0.996  0.004  0.750  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.004  0.996  0.250  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.624  0.625  0.814  1.0
  P  P9  1  0.376  0.375  0.186  1.0
  P  P10  1  0.625  0.624  0.314  1.0
  P  P11  1  0.375  0.376  0.686  1.0
  O  O12  1  0.320  0.314  0.843  1.0
  O  O13  1  0.696  0.713  0.890  1.0
  O  O14  1  0.314  0.785  0.852  1.0
  O  O15  1  0.815  0.308  0.852  1.0
  O  O16  1  0.176  0.078  0.033  1.0
  O  O17  1  0.824  0.922  0.967  1.0
  O  O18  1  0.680  0.686  0.157  1.0
  O  O19  1  0.304  0.287  0.110  1.0
  O  O20  1  0.785  0.314  0.352  1.0
  O  O21  1  0.686  0.215  0.148  1.0
  O  O22  1  0.308  0.815  0.352  1.0
  O  O23  1  0.185  0.692  0.148  1.0
  O  O24  1  0.314  0.320  0.343  1.0
  O  O25  1  0.713  0.696  0.390  1.0
  O  O26  1  0.215  0.686  0.648  1.0
  O  O27  1  0.922  0.824  0.467  1.0
  O  O28  1  0.078  0.176  0.533  1.0
  O  O29  1  0.692  0.185  0.648  1.0
  O  O30  1  0.686  0.680  0.657  1.0
  O  O31  1  0.287  0.304  0.610  1.0
[/CIF]
.