The compound described by LiCrP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(2) atoms. Cr(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three 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(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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.323
_cell_length_b   6.344
_cell_length_c   6.836
_cell_angle_alpha   85.406
_cell_angle_beta   66.775
_cell_angle_gamma   82.238
_symmetry_Int_Tables_number   1
_cell_volume   249.572
_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  0.710  0.005  0.832  1.0
  Li  Li1  1  0.290  0.995  0.168  1.0
  Cr  Cr2  1  0.092  0.642  0.784  1.0
  Cr  Cr3  1  0.908  0.358  0.216  1.0
  P  P4  1  0.347  0.394  0.352  1.0
  P  P5  1  0.653  0.606  0.648  1.0
  P  P6  1  0.217  0.131  0.766  1.0
  P  P7  1  0.783  0.869  0.234  1.0
  O  O8  1  0.224  0.597  0.475  1.0
  O  O9  1  0.609  0.950  0.140  1.0
  O  O10  1  0.391  0.050  0.860  1.0
  O  O11  1  0.935  0.037  0.245  1.0
  O  O12  1  0.355  0.208  0.526  1.0
  O  O13  1  0.219  0.315  0.229  1.0
  O  O14  1  0.051  0.332  0.881  1.0
  O  O15  1  0.645  0.792  0.474  1.0
  O  O16  1  0.776  0.403  0.525  1.0
  O  O17  1  0.599  0.408  0.206  1.0
  O  O18  1  0.401  0.592  0.794  1.0
  O  O19  1  0.949  0.668  0.119  1.0
  O  O20  1  0.781  0.685  0.771  1.0
  O  O21  1  0.065  0.963  0.755  1.0
[/CIF]
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The compound described by LiCrP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(2) atoms. Cr(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three 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(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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.323
_cell_length_b   6.344
_cell_length_c   6.836
_cell_angle_alpha   85.406
_cell_angle_beta   66.775
_cell_angle_gamma   82.238
_symmetry_Int_Tables_number   1
_cell_volume   249.572
_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  0.710  0.005  0.832  1.0
  Li  Li1  1  0.290  0.995  0.168  1.0
  Cr  Cr2  1  0.092  0.642  0.784  1.0
  Cr  Cr3  1  0.908  0.358  0.216  1.0
  P  P4  1  0.347  0.394  0.352  1.0
  P  P5  1  0.653  0.606  0.648  1.0
  P  P6  1  0.217  0.131  0.766  1.0
  P  P7  1  0.783  0.869  0.234  1.0
  O  O8  1  0.224  0.597  0.475  1.0
  O  O9  1  0.609  0.950  0.140  1.0
  O  O10  1  0.391  0.050  0.860  1.0
  O  O11  1  0.935  0.037  0.245  1.0
  O  O12  1  0.355  0.208  0.526  1.0
  O  O13  1  0.219  0.315  0.229  1.0
  O  O14  1  0.051  0.332  0.881  1.0
  O  O15  1  0.645  0.792  0.474  1.0
  O  O16  1  0.776  0.403  0.525  1.0
  O  O17  1  0.599  0.408  0.206  1.0
  O  O18  1  0.401  0.592  0.794  1.0
  O  O19  1  0.949  0.668  0.119  1.0
  O  O20  1  0.781  0.685  0.771  1.0
  O  O21  1  0.065  0.963  0.755  1.0
[/CIF]
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