The structure described by LiCrP2O7 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Cr(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and  an edgeedge with one Cr(1)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(4) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 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 bent 150 degrees geometry to 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   6.344
_cell_length_b   6.602
_cell_length_c   6.344
_cell_angle_alpha   109.564
_cell_angle_beta   100.361
_cell_angle_gamma   70.436
_symmetry_Int_Tables_number   1
_cell_volume   235.224
_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
  Cr  Cr0  1  0.317  0.500  0.817  1.0
  Cr  Cr1  1  0.683  0.500  0.183  1.0
  Li  Li2  1  0.825  0.000  0.325  1.0
  Li  Li3  1  0.174  1.000  0.674  1.0
  O  O4  1  0.146  0.969  0.354  1.0
  O  O5  1  0.854  0.031  0.646  1.0
  O  O6  1  0.695  0.817  0.806  1.0
  O  O7  1  0.306  0.183  0.195  1.0
  O  O8  1  0.360  0.504  0.140  1.0
  O  O9  1  0.640  0.496  0.860  1.0
  O  O10  1  0.555  0.833  0.260  1.0
  O  O11  1  0.760  0.166  0.055  1.0
  O  O12  1  0.445  0.166  0.740  1.0
  O  O13  1  0.241  0.834  0.945  1.0
  O  O14  1  0.283  0.536  0.523  1.0
  O  O15  1  0.716  0.465  0.477  1.0
  O  O16  1  0.023  0.464  0.783  1.0
  O  O17  1  0.977  0.535  0.216  1.0
  P  P18  1  0.694  0.059  0.806  1.0
  P  P19  1  0.306  0.941  0.194  1.0
  P  P20  1  0.778  0.554  0.722  1.0
  P  P21  1  0.222  0.446  0.278  1.0
[/CIF]
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The structure described by LiCrP2O7 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Cr(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and  an edgeedge with one Cr(1)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(4) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 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 bent 150 degrees geometry to 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   6.344
_cell_length_b   6.602
_cell_length_c   6.344
_cell_angle_alpha   109.564
_cell_angle_beta   100.361
_cell_angle_gamma   70.436
_symmetry_Int_Tables_number   1
_cell_volume   235.224
_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
  Cr  Cr0  1  0.317  0.500  0.817  1.0
  Cr  Cr1  1  0.683  0.500  0.183  1.0
  Li  Li2  1  0.825  0.000  0.325  1.0
  Li  Li3  1  0.174  1.000  0.674  1.0
  O  O4  1  0.146  0.969  0.354  1.0
  O  O5  1  0.854  0.031  0.646  1.0
  O  O6  1  0.695  0.817  0.806  1.0
  O  O7  1  0.306  0.183  0.195  1.0
  O  O8  1  0.360  0.504  0.140  1.0
  O  O9  1  0.640  0.496  0.860  1.0
  O  O10  1  0.555  0.833  0.260  1.0
  O  O11  1  0.760  0.166  0.055  1.0
  O  O12  1  0.445  0.166  0.740  1.0
  O  O13  1  0.241  0.834  0.945  1.0
  O  O14  1  0.283  0.536  0.523  1.0
  O  O15  1  0.716  0.465  0.477  1.0
  O  O16  1  0.023  0.464  0.783  1.0
  O  O17  1  0.977  0.535  0.216  1.0
  P  P18  1  0.694  0.059  0.806  1.0
  P  P19  1  0.306  0.941  0.194  1.0
  P  P20  1  0.778  0.554  0.722  1.0
  P  P21  1  0.222  0.446  0.278  1.0
[/CIF]
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