The crystal structure described by Li2CrP2O7 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 trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cr(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(1), one O(4), one O(6), and two equivalent O(2) atoms to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Cr(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent Cr(1)O5 trigonal bipyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. 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  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Li2CrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.626
_cell_length_b   6.417
_cell_length_c   8.907
_cell_angle_alpha   109.419
_cell_angle_beta   94.607
_cell_angle_gamma   105.707
_symmetry_Int_Tables_number   1
_cell_volume   286.761
_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  0.147  0.769  0.956  1.0
  Li  Li1  1  0.852  0.231  0.044  1.0
  Li  Li2  1  0.288  0.218  0.768  1.0
  Li  Li3  1  0.712  0.783  0.232  1.0
  Cr  Cr4  1  0.877  0.386  0.619  1.0
  Cr  Cr5  1  0.123  0.614  0.381  1.0
  P  P6  1  0.241  0.149  0.401  1.0
  P  P7  1  0.759  0.851  0.599  1.0
  P  P8  1  0.618  0.704  0.879  1.0
  P  P9  1  0.382  0.296  0.121  1.0
  O  O10  1  0.077  0.891  0.328  1.0
  O  O11  1  0.923  0.108  0.672  1.0
  O  O12  1  0.065  0.305  0.422  1.0
  O  O13  1  0.934  0.695  0.578  1.0
  O  O14  1  0.346  0.562  0.865  1.0
  O  O15  1  0.654  0.438  0.135  1.0
  O  O16  1  0.199  0.440  0.159  1.0
  O  O17  1  0.801  0.560  0.841  1.0
  O  O18  1  0.275  0.091  0.959  1.0
  O  O19  1  0.725  0.909  0.040  1.0
  O  O20  1  0.572  0.783  0.445  1.0
  O  O21  1  0.428  0.217  0.555  1.0
  O  O22  1  0.603  0.812  0.736  1.0
  O  O23  1  0.397  0.188  0.264  1.0
[/CIF]
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The crystal structure described by Li2CrP2O7 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 trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cr(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(1), one O(4), one O(6), and two equivalent O(2) atoms to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Cr(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent Cr(1)O5 trigonal bipyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. 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  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Li2CrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.626
_cell_length_b   6.417
_cell_length_c   8.907
_cell_angle_alpha   109.419
_cell_angle_beta   94.607
_cell_angle_gamma   105.707
_symmetry_Int_Tables_number   1
_cell_volume   286.761
_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  0.147  0.769  0.956  1.0
  Li  Li1  1  0.852  0.231  0.044  1.0
  Li  Li2  1  0.288  0.218  0.768  1.0
  Li  Li3  1  0.712  0.783  0.232  1.0
  Cr  Cr4  1  0.877  0.386  0.619  1.0
  Cr  Cr5  1  0.123  0.614  0.381  1.0
  P  P6  1  0.241  0.149  0.401  1.0
  P  P7  1  0.759  0.851  0.599  1.0
  P  P8  1  0.618  0.704  0.879  1.0
  P  P9  1  0.382  0.296  0.121  1.0
  O  O10  1  0.077  0.891  0.328  1.0
  O  O11  1  0.923  0.108  0.672  1.0
  O  O12  1  0.065  0.305  0.422  1.0
  O  O13  1  0.934  0.695  0.578  1.0
  O  O14  1  0.346  0.562  0.865  1.0
  O  O15  1  0.654  0.438  0.135  1.0
  O  O16  1  0.199  0.440  0.159  1.0
  O  O17  1  0.801  0.560  0.841  1.0
  O  O18  1  0.275  0.091  0.959  1.0
  O  O19  1  0.725  0.909  0.040  1.0
  O  O20  1  0.572  0.783  0.445  1.0
  O  O21  1  0.428  0.217  0.555  1.0
  O  O22  1  0.603  0.812  0.736  1.0
  O  O23  1  0.397  0.188  0.264  1.0
[/CIF]
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