The compound described by LiCrPO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. 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 distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.581
_cell_length_b   5.323
_cell_length_c   7.444
_cell_angle_alpha   70.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.609
_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  0.595  0.448  0.704  1.0
  Li  Li1  1  0.095  0.552  0.796  1.0
  Li  Li2  1  0.905  0.448  0.204  1.0
  Li  Li3  1  0.405  0.552  0.296  1.0
  Cr  Cr4  1  0.416  0.002  0.656  1.0
  Cr  Cr5  1  0.916  0.998  0.844  1.0
  Cr  Cr6  1  0.084  0.002  0.156  1.0
  Cr  Cr7  1  0.584  0.998  0.344  1.0
  P  P8  1  0.152  0.157  0.544  1.0
  P  P9  1  0.348  0.157  0.044  1.0
  P  P10  1  0.652  0.843  0.956  1.0
  P  P11  1  0.848  0.843  0.456  1.0
  O  O12  1  0.711  0.681  0.495  1.0
  O  O13  1  0.213  0.877  0.660  1.0
  O  O14  1  0.549  0.204  0.512  1.0
  O  O15  1  0.920  0.822  0.646  1.0
  O  O16  1  0.046  0.257  0.667  1.0
  O  O17  1  0.420  0.178  0.854  1.0
  O  O18  1  0.713  0.123  0.840  1.0
  O  O19  1  0.211  0.319  0.005  1.0
  O  O20  1  0.546  0.743  0.833  1.0
  O  O21  1  0.951  0.204  0.012  1.0
  O  O22  1  0.049  0.796  0.988  1.0
  O  O23  1  0.454  0.257  0.167  1.0
  O  O24  1  0.789  0.681  0.995  1.0
  O  O25  1  0.287  0.877  0.160  1.0
  O  O26  1  0.580  0.822  0.146  1.0
  O  O27  1  0.954  0.743  0.333  1.0
  O  O28  1  0.080  0.178  0.354  1.0
  O  O29  1  0.451  0.796  0.488  1.0
  O  O30  1  0.787  0.123  0.340  1.0
  O  O31  1  0.289  0.319  0.505  1.0
[/CIF]
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The compound described by LiCrPO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. 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 distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.581
_cell_length_b   5.323
_cell_length_c   7.444
_cell_angle_alpha   70.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.609
_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  0.595  0.448  0.704  1.0
  Li  Li1  1  0.095  0.552  0.796  1.0
  Li  Li2  1  0.905  0.448  0.204  1.0
  Li  Li3  1  0.405  0.552  0.296  1.0
  Cr  Cr4  1  0.416  0.002  0.656  1.0
  Cr  Cr5  1  0.916  0.998  0.844  1.0
  Cr  Cr6  1  0.084  0.002  0.156  1.0
  Cr  Cr7  1  0.584  0.998  0.344  1.0
  P  P8  1  0.152  0.157  0.544  1.0
  P  P9  1  0.348  0.157  0.044  1.0
  P  P10  1  0.652  0.843  0.956  1.0
  P  P11  1  0.848  0.843  0.456  1.0
  O  O12  1  0.711  0.681  0.495  1.0
  O  O13  1  0.213  0.877  0.660  1.0
  O  O14  1  0.549  0.204  0.512  1.0
  O  O15  1  0.920  0.822  0.646  1.0
  O  O16  1  0.046  0.257  0.667  1.0
  O  O17  1  0.420  0.178  0.854  1.0
  O  O18  1  0.713  0.123  0.840  1.0
  O  O19  1  0.211  0.319  0.005  1.0
  O  O20  1  0.546  0.743  0.833  1.0
  O  O21  1  0.951  0.204  0.012  1.0
  O  O22  1  0.049  0.796  0.988  1.0
  O  O23  1  0.454  0.257  0.167  1.0
  O  O24  1  0.789  0.681  0.995  1.0
  O  O25  1  0.287  0.877  0.160  1.0
  O  O26  1  0.580  0.822  0.146  1.0
  O  O27  1  0.954  0.743  0.333  1.0
  O  O28  1  0.080  0.178  0.354  1.0
  O  O29  1  0.451  0.796  0.488  1.0
  O  O30  1  0.787  0.123  0.340  1.0
  O  O31  1  0.289  0.319  0.505  1.0
[/CIF]
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