The material structure described by LiCr2(PO4)2 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(5), and two equivalent O(6) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second P site, P(2) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiCr2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.903
_cell_length_b   6.554
_cell_length_c   8.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.457
_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  0.198  0.000  0.337  1.0
  Li  Li1  1  0.802  0.000  0.837  1.0
  Cr  Cr2  1  0.255  0.741  0.998  1.0
  Cr  Cr3  1  0.255  0.259  0.998  1.0
  Cr  Cr4  1  0.745  0.741  0.498  1.0
  Cr  Cr5  1  0.745  0.259  0.498  1.0
  P  P6  1  0.713  0.000  0.178  1.0
  P  P7  1  0.224  0.500  0.320  1.0
  P  P8  1  0.287  0.000  0.678  1.0
  P  P9  1  0.776  0.500  0.820  1.0
  O  O10  1  0.572  0.806  0.123  1.0
  O  O11  1  0.572  0.194  0.123  1.0
  O  O12  1  0.194  0.500  0.141  1.0
  O  O13  1  0.021  0.000  0.130  1.0
  O  O14  1  0.525  0.500  0.377  1.0
  O  O15  1  0.683  0.000  0.360  1.0
  O  O16  1  0.081  0.303  0.375  1.0
  O  O17  1  0.081  0.697  0.375  1.0
  O  O18  1  0.428  0.806  0.623  1.0
  O  O19  1  0.428  0.194  0.623  1.0
  O  O20  1  0.806  0.500  0.641  1.0
  O  O21  1  0.979  0.000  0.630  1.0
  O  O22  1  0.475  0.500  0.877  1.0
  O  O23  1  0.317  0.000  0.860  1.0
  O  O24  1  0.919  0.303  0.875  1.0
  O  O25  1  0.919  0.697  0.875  1.0
[/CIF]
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The material structure described by LiCr2(PO4)2 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(5), and two equivalent O(6) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second P site, P(2) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiCr2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.903
_cell_length_b   6.554
_cell_length_c   8.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.457
_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  0.198  0.000  0.337  1.0
  Li  Li1  1  0.802  0.000  0.837  1.0
  Cr  Cr2  1  0.255  0.741  0.998  1.0
  Cr  Cr3  1  0.255  0.259  0.998  1.0
  Cr  Cr4  1  0.745  0.741  0.498  1.0
  Cr  Cr5  1  0.745  0.259  0.498  1.0
  P  P6  1  0.713  0.000  0.178  1.0
  P  P7  1  0.224  0.500  0.320  1.0
  P  P8  1  0.287  0.000  0.678  1.0
  P  P9  1  0.776  0.500  0.820  1.0
  O  O10  1  0.572  0.806  0.123  1.0
  O  O11  1  0.572  0.194  0.123  1.0
  O  O12  1  0.194  0.500  0.141  1.0
  O  O13  1  0.021  0.000  0.130  1.0
  O  O14  1  0.525  0.500  0.377  1.0
  O  O15  1  0.683  0.000  0.360  1.0
  O  O16  1  0.081  0.303  0.375  1.0
  O  O17  1  0.081  0.697  0.375  1.0
  O  O18  1  0.428  0.806  0.623  1.0
  O  O19  1  0.428  0.194  0.623  1.0
  O  O20  1  0.806  0.500  0.641  1.0
  O  O21  1  0.979  0.000  0.630  1.0
  O  O22  1  0.475  0.500  0.877  1.0
  O  O23  1  0.317  0.000  0.860  1.0
  O  O24  1  0.919  0.303  0.875  1.0
  O  O25  1  0.919  0.697  0.875  1.0
[/CIF]
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