The material structure described by LiCrPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)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 30-63°. P(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent 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   6.378
_cell_length_b   7.010
_cell_length_c   7.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.737
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Cr  Cr4  1  0.750  0.864  0.271  1.0
  Cr  Cr5  1  0.250  0.636  0.771  1.0
  Cr  Cr6  1  0.750  0.364  0.229  1.0
  Cr  Cr7  1  0.250  0.136  0.729  1.0
  P  P8  1  0.750  0.126  0.625  1.0
  P  P9  1  0.250  0.374  0.125  1.0
  P  P10  1  0.750  0.626  0.875  1.0
  P  P11  1  0.250  0.874  0.375  1.0
  O  O12  1  0.250  0.389  0.687  1.0
  O  O13  1  0.058  0.872  0.248  1.0
  O  O14  1  0.442  0.872  0.248  1.0
  O  O15  1  0.250  0.889  0.813  1.0
  O  O16  1  0.250  0.058  0.489  1.0
  O  O17  1  0.750  0.111  0.187  1.0
  O  O18  1  0.558  0.128  0.752  1.0
  O  O19  1  0.942  0.128  0.752  1.0
  O  O20  1  0.250  0.193  0.003  1.0
  O  O21  1  0.750  0.807  0.997  1.0
  O  O22  1  0.058  0.372  0.252  1.0
  O  O23  1  0.442  0.372  0.252  1.0
  O  O24  1  0.750  0.307  0.503  1.0
  O  O25  1  0.750  0.442  0.989  1.0
  O  O26  1  0.250  0.558  0.011  1.0
  O  O27  1  0.750  0.611  0.313  1.0
  O  O28  1  0.558  0.628  0.748  1.0
  O  O29  1  0.942  0.628  0.748  1.0
  O  O30  1  0.250  0.693  0.497  1.0
  O  O31  1  0.750  0.942  0.511  1.0
[/CIF]
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The material structure described by LiCrPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)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 30-63°. P(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent 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   6.378
_cell_length_b   7.010
_cell_length_c   7.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.737
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Cr  Cr4  1  0.750  0.864  0.271  1.0
  Cr  Cr5  1  0.250  0.636  0.771  1.0
  Cr  Cr6  1  0.750  0.364  0.229  1.0
  Cr  Cr7  1  0.250  0.136  0.729  1.0
  P  P8  1  0.750  0.126  0.625  1.0
  P  P9  1  0.250  0.374  0.125  1.0
  P  P10  1  0.750  0.626  0.875  1.0
  P  P11  1  0.250  0.874  0.375  1.0
  O  O12  1  0.250  0.389  0.687  1.0
  O  O13  1  0.058  0.872  0.248  1.0
  O  O14  1  0.442  0.872  0.248  1.0
  O  O15  1  0.250  0.889  0.813  1.0
  O  O16  1  0.250  0.058  0.489  1.0
  O  O17  1  0.750  0.111  0.187  1.0
  O  O18  1  0.558  0.128  0.752  1.0
  O  O19  1  0.942  0.128  0.752  1.0
  O  O20  1  0.250  0.193  0.003  1.0
  O  O21  1  0.750  0.807  0.997  1.0
  O  O22  1  0.058  0.372  0.252  1.0
  O  O23  1  0.442  0.372  0.252  1.0
  O  O24  1  0.750  0.307  0.503  1.0
  O  O25  1  0.750  0.442  0.989  1.0
  O  O26  1  0.250  0.558  0.011  1.0
  O  O27  1  0.750  0.611  0.313  1.0
  O  O28  1  0.558  0.628  0.748  1.0
  O  O29  1  0.942  0.628  0.748  1.0
  O  O30  1  0.250  0.693  0.497  1.0
  O  O31  1  0.750  0.942  0.511  1.0
[/CIF]
.