The structure described by LiCrP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 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 bent 120 degrees geometry to one Li(2), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Cr(1), and one P(2) 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(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.831
_cell_length_b   6.301
_cell_length_c   6.147
_cell_angle_alpha   109.491
_cell_angle_beta   103.505
_cell_angle_gamma   98.274
_symmetry_Int_Tables_number   1
_cell_volume   269.728
_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  1.000  1.000  0.000  1.0
  Li  Li1  1  0.500  1.000  0.000  1.0
  Cr  Cr2  1  0.230  0.689  0.372  1.0
  Cr  Cr3  1  0.770  0.311  0.628  1.0
  P  P4  1  0.208  0.557  0.821  1.0
  P  P5  1  0.319  0.236  0.450  1.0
  P  P6  1  0.681  0.764  0.550  1.0
  P  P7  1  0.792  0.443  0.179  1.0
  O  O8  1  0.036  0.388  0.783  1.0
  O  O9  1  0.190  0.731  0.696  1.0
  O  O10  1  0.197  0.005  0.404  1.0
  O  O11  1  0.217  0.341  0.278  1.0
  O  O12  1  0.347  0.408  0.724  1.0
  O  O13  1  0.313  0.699  0.088  1.0
  O  O14  1  0.494  0.782  0.577  1.0
  O  O15  1  0.506  0.218  0.423  1.0
  O  O16  1  0.687  0.301  0.912  1.0
  O  O17  1  0.653  0.592  0.276  1.0
  O  O18  1  0.783  0.659  0.722  1.0
  O  O19  1  0.803  0.995  0.596  1.0
  O  O20  1  0.810  0.269  0.304  1.0
  O  O21  1  0.964  0.612  0.217  1.0
[/CIF]
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The structure described by LiCrP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 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 bent 120 degrees geometry to one Li(2), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Cr(1), and one P(2) 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(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.831
_cell_length_b   6.301
_cell_length_c   6.147
_cell_angle_alpha   109.491
_cell_angle_beta   103.505
_cell_angle_gamma   98.274
_symmetry_Int_Tables_number   1
_cell_volume   269.728
_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  1.000  1.000  0.000  1.0
  Li  Li1  1  0.500  1.000  0.000  1.0
  Cr  Cr2  1  0.230  0.689  0.372  1.0
  Cr  Cr3  1  0.770  0.311  0.628  1.0
  P  P4  1  0.208  0.557  0.821  1.0
  P  P5  1  0.319  0.236  0.450  1.0
  P  P6  1  0.681  0.764  0.550  1.0
  P  P7  1  0.792  0.443  0.179  1.0
  O  O8  1  0.036  0.388  0.783  1.0
  O  O9  1  0.190  0.731  0.696  1.0
  O  O10  1  0.197  0.005  0.404  1.0
  O  O11  1  0.217  0.341  0.278  1.0
  O  O12  1  0.347  0.408  0.724  1.0
  O  O13  1  0.313  0.699  0.088  1.0
  O  O14  1  0.494  0.782  0.577  1.0
  O  O15  1  0.506  0.218  0.423  1.0
  O  O16  1  0.687  0.301  0.912  1.0
  O  O17  1  0.653  0.592  0.276  1.0
  O  O18  1  0.783  0.659  0.722  1.0
  O  O19  1  0.803  0.995  0.596  1.0
  O  O20  1  0.810  0.269  0.304  1.0
  O  O21  1  0.964  0.612  0.217  1.0
[/CIF]
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