The material structure described by LiCrPO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form LiO5 square pyramids that share corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid, and edges with two equivalent Cr(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O5 square pyramids and corners with four equivalent Cr(1)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCrPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.343
_cell_length_b   6.292
_cell_length_c   9.077
_cell_angle_alpha   89.999
_cell_angle_beta   90.004
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.272
_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  0.480  0.480  0.986  1.0
  Li  Li1  1  0.480  0.020  0.486  1.0
  Li  Li2  1  0.980  0.980  0.013  1.0
  Li  Li3  1  0.980  0.520  0.513  1.0
  Cr  Cr4  1  0.249  0.247  0.200  1.0
  Cr  Cr5  1  0.249  0.253  0.699  1.0
  Cr  Cr6  1  0.749  0.747  0.800  1.0
  Cr  Cr7  1  0.749  0.753  0.300  1.0
  P  P8  1  0.248  0.752  0.750  1.0
  P  P9  1  0.248  0.748  0.250  1.0
  P  P10  1  0.748  0.248  0.750  1.0
  P  P11  1  0.748  0.252  0.250  1.0
  O  O12  1  0.052  0.762  0.851  1.0
  O  O13  1  0.052  0.738  0.351  1.0
  O  O14  1  0.258  0.240  0.385  1.0
  O  O15  1  0.258  0.260  0.885  1.0
  O  O16  1  0.260  0.550  0.149  1.0
  O  O17  1  0.235  0.945  0.147  1.0
  O  O18  1  0.235  0.555  0.647  1.0
  O  O19  1  0.260  0.950  0.649  1.0
  O  O20  1  0.445  0.763  0.350  1.0
  O  O21  1  0.445  0.737  0.850  1.0
  O  O22  1  0.552  0.262  0.149  1.0
  O  O23  1  0.552  0.238  0.649  1.0
  O  O24  1  0.735  0.055  0.353  1.0
  O  O25  1  0.760  0.450  0.351  1.0
  O  O26  1  0.758  0.760  0.115  1.0
  O  O27  1  0.758  0.740  0.615  1.0
  O  O28  1  0.760  0.050  0.851  1.0
  O  O29  1  0.735  0.445  0.853  1.0
  O  O30  1  0.945  0.263  0.651  1.0
  O  O31  1  0.945  0.237  0.151  1.0
[/CIF]
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The material structure described by LiCrPO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form LiO5 square pyramids that share corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid, and edges with two equivalent Cr(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O5 square pyramids and corners with four equivalent Cr(1)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCrPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.343
_cell_length_b   6.292
_cell_length_c   9.077
_cell_angle_alpha   89.999
_cell_angle_beta   90.004
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.272
_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  0.480  0.480  0.986  1.0
  Li  Li1  1  0.480  0.020  0.486  1.0
  Li  Li2  1  0.980  0.980  0.013  1.0
  Li  Li3  1  0.980  0.520  0.513  1.0
  Cr  Cr4  1  0.249  0.247  0.200  1.0
  Cr  Cr5  1  0.249  0.253  0.699  1.0
  Cr  Cr6  1  0.749  0.747  0.800  1.0
  Cr  Cr7  1  0.749  0.753  0.300  1.0
  P  P8  1  0.248  0.752  0.750  1.0
  P  P9  1  0.248  0.748  0.250  1.0
  P  P10  1  0.748  0.248  0.750  1.0
  P  P11  1  0.748  0.252  0.250  1.0
  O  O12  1  0.052  0.762  0.851  1.0
  O  O13  1  0.052  0.738  0.351  1.0
  O  O14  1  0.258  0.240  0.385  1.0
  O  O15  1  0.258  0.260  0.885  1.0
  O  O16  1  0.260  0.550  0.149  1.0
  O  O17  1  0.235  0.945  0.147  1.0
  O  O18  1  0.235  0.555  0.647  1.0
  O  O19  1  0.260  0.950  0.649  1.0
  O  O20  1  0.445  0.763  0.350  1.0
  O  O21  1  0.445  0.737  0.850  1.0
  O  O22  1  0.552  0.262  0.149  1.0
  O  O23  1  0.552  0.238  0.649  1.0
  O  O24  1  0.735  0.055  0.353  1.0
  O  O25  1  0.760  0.450  0.351  1.0
  O  O26  1  0.758  0.760  0.115  1.0
  O  O27  1  0.758  0.740  0.615  1.0
  O  O28  1  0.760  0.050  0.851  1.0
  O  O29  1  0.735  0.445  0.853  1.0
  O  O30  1  0.945  0.263  0.651  1.0
  O  O31  1  0.945  0.237  0.151  1.0
[/CIF]
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