The material described by LiCrP2O7 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Li(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), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, 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 43-64°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, 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 37-67°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.279
_cell_length_c   9.016
_cell_angle_alpha   82.333
_cell_angle_beta   97.666
_cell_angle_gamma   75.878
_symmetry_Int_Tables_number   1
_cell_volume   237.860
_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  0.692  0.702  0.002  1.0
  Li  Li1  1  0.298  0.308  0.502  1.0
  Cr  Cr2  1  0.678  0.675  0.500  1.0
  Cr  Cr3  1  0.325  0.322  0.000  1.0
  P  P4  1  0.212  0.771  0.703  1.0
  P  P5  1  0.229  0.788  0.203  1.0
  P  P6  1  0.784  0.222  0.797  1.0
  P  P7  1  0.778  0.216  0.297  1.0
  O  O8  1  0.382  0.906  0.610  1.0
  O  O9  1  0.058  0.615  0.611  1.0
  O  O10  1  0.374  0.620  0.858  1.0
  O  O11  1  0.094  0.618  0.110  1.0
  O  O12  1  0.385  0.942  0.111  1.0
  O  O13  1  0.380  0.626  0.358  1.0
  O  O14  1  0.983  0.987  0.748  1.0
  O  O15  1  0.013  0.016  0.248  1.0
  O  O16  1  0.625  0.383  0.643  1.0
  O  O17  1  0.604  0.100  0.889  1.0
  O  O18  1  0.953  0.363  0.889  1.0
  O  O19  1  0.617  0.375  0.143  1.0
  O  O20  1  0.900  0.396  0.389  1.0
  O  O21  1  0.637  0.047  0.389  1.0
[/CIF]
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The material described by LiCrP2O7 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Li(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), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, 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 43-64°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, 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 37-67°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.279
_cell_length_c   9.016
_cell_angle_alpha   82.333
_cell_angle_beta   97.666
_cell_angle_gamma   75.878
_symmetry_Int_Tables_number   1
_cell_volume   237.860
_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  0.692  0.702  0.002  1.0
  Li  Li1  1  0.298  0.308  0.502  1.0
  Cr  Cr2  1  0.678  0.675  0.500  1.0
  Cr  Cr3  1  0.325  0.322  0.000  1.0
  P  P4  1  0.212  0.771  0.703  1.0
  P  P5  1  0.229  0.788  0.203  1.0
  P  P6  1  0.784  0.222  0.797  1.0
  P  P7  1  0.778  0.216  0.297  1.0
  O  O8  1  0.382  0.906  0.610  1.0
  O  O9  1  0.058  0.615  0.611  1.0
  O  O10  1  0.374  0.620  0.858  1.0
  O  O11  1  0.094  0.618  0.110  1.0
  O  O12  1  0.385  0.942  0.111  1.0
  O  O13  1  0.380  0.626  0.358  1.0
  O  O14  1  0.983  0.987  0.748  1.0
  O  O15  1  0.013  0.016  0.248  1.0
  O  O16  1  0.625  0.383  0.643  1.0
  O  O17  1  0.604  0.100  0.889  1.0
  O  O18  1  0.953  0.363  0.889  1.0
  O  O19  1  0.617  0.375  0.143  1.0
  O  O20  1  0.900  0.396  0.389  1.0
  O  O21  1  0.637  0.047  0.389  1.0
[/CIF]
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