The material structure described by Li3Cr(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-81°. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, 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. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, 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 three equivalent Li(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), 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 Li(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cr(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), and one P(2) atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Cr(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Cr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.919
_cell_length_b   4.919
_cell_length_c   6.251
_cell_angle_alpha   90.437
_cell_angle_beta   90.426
_cell_angle_gamma   66.721
_symmetry_Int_Tables_number   1
_cell_volume   138.933
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.500  0.000  1.000  1.0
  Li  Li1  1  0.173  0.673  0.726  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.827  0.327  0.274  1.0
  O  O4  1  0.258  0.758  0.031  1.0
  O  O5  1  0.748  0.247  0.565  1.0
  O  O6  1  0.263  0.301  0.228  1.0
  O  O7  1  0.801  0.763  0.228  1.0
  O  O8  1  0.199  0.237  0.772  1.0
  O  O9  1  0.737  0.699  0.772  1.0
  O  O10  1  0.742  0.242  0.969  1.0
  O  O11  1  0.253  0.753  0.435  1.0
  P  P12  1  0.150  0.650  0.234  1.0
  P  P13  1  0.850  0.350  0.766  1.0
[/CIF]
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The material structure described by Li3Cr(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-81°. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, 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. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, 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 three equivalent Li(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), 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 Li(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cr(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), and one P(2) atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Cr(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Cr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.919
_cell_length_b   4.919
_cell_length_c   6.251
_cell_angle_alpha   90.437
_cell_angle_beta   90.426
_cell_angle_gamma   66.721
_symmetry_Int_Tables_number   1
_cell_volume   138.933
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.500  0.000  1.000  1.0
  Li  Li1  1  0.173  0.673  0.726  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.827  0.327  0.274  1.0
  O  O4  1  0.258  0.758  0.031  1.0
  O  O5  1  0.748  0.247  0.565  1.0
  O  O6  1  0.263  0.301  0.228  1.0
  O  O7  1  0.801  0.763  0.228  1.0
  O  O8  1  0.199  0.237  0.772  1.0
  O  O9  1  0.737  0.699  0.772  1.0
  O  O10  1  0.742  0.242  0.969  1.0
  O  O11  1  0.253  0.753  0.435  1.0
  P  P12  1  0.150  0.650  0.234  1.0
  P  P13  1  0.850  0.350  0.766  1.0
[/CIF]
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