The material structure described by Li2CrP2O7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(5), one O(6), and one O(7) atom. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(7) atom to form distorted CrO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)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(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O5 square pyramids and  a cornercorner with one P(2)O4 tetrahedra. 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 two equivalent Cr(1)O5 square pyramids and  a cornercorner with one P(1)O4 tetrahedra. 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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted 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 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(2) 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_Li2CrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.285
_cell_length_b   7.165
_cell_length_c   8.591
_cell_angle_alpha   90.007
_cell_angle_beta   89.979
_cell_angle_gamma   110.142
_symmetry_Int_Tables_number   1
_cell_volume   305.409
_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  0.244  0.904  0.829  1.0
  Li  Li1  1  0.756  0.096  0.329  1.0
  Li  Li2  1  0.426  0.639  0.652  1.0
  Li  Li3  1  0.574  0.361  0.152  1.0
  Cr  Cr4  1  0.463  0.271  0.510  1.0
  Cr  Cr5  1  0.537  0.729  0.010  1.0
  P  P6  1  0.167  0.927  0.215  1.0
  P  P7  1  0.833  0.073  0.715  1.0
  P  P8  1  0.160  0.522  0.311  1.0
  P  P9  1  0.841  0.478  0.811  1.0
  O  O10  1  0.882  0.928  0.198  1.0
  O  O11  1  0.118  0.072  0.698  1.0
  O  O12  1  0.638  0.887  0.797  1.0
  O  O13  1  0.362  0.113  0.297  1.0
  O  O14  1  0.294  0.897  0.060  1.0
  O  O15  1  0.706  0.103  0.559  1.0
  O  O16  1  0.162  0.747  0.332  1.0
  O  O17  1  0.838  0.252  0.832  1.0
  O  O18  1  0.130  0.616  0.790  1.0
  O  O19  1  0.870  0.384  0.290  1.0
  O  O20  1  0.340  0.521  0.172  1.0
  O  O21  1  0.660  0.479  0.672  1.0
  O  O22  1  0.284  0.482  0.463  1.0
  O  O23  1  0.715  0.518  0.963  1.0
[/CIF]
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The material structure described by Li2CrP2O7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(5), one O(6), and one O(7) atom. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(7) atom to form distorted CrO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)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(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O5 square pyramids and  a cornercorner with one P(2)O4 tetrahedra. 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 two equivalent Cr(1)O5 square pyramids and  a cornercorner with one P(1)O4 tetrahedra. 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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted 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 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(2) 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_Li2CrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.285
_cell_length_b   7.165
_cell_length_c   8.591
_cell_angle_alpha   90.007
_cell_angle_beta   89.979
_cell_angle_gamma   110.142
_symmetry_Int_Tables_number   1
_cell_volume   305.409
_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  0.244  0.904  0.829  1.0
  Li  Li1  1  0.756  0.096  0.329  1.0
  Li  Li2  1  0.426  0.639  0.652  1.0
  Li  Li3  1  0.574  0.361  0.152  1.0
  Cr  Cr4  1  0.463  0.271  0.510  1.0
  Cr  Cr5  1  0.537  0.729  0.010  1.0
  P  P6  1  0.167  0.927  0.215  1.0
  P  P7  1  0.833  0.073  0.715  1.0
  P  P8  1  0.160  0.522  0.311  1.0
  P  P9  1  0.841  0.478  0.811  1.0
  O  O10  1  0.882  0.928  0.198  1.0
  O  O11  1  0.118  0.072  0.698  1.0
  O  O12  1  0.638  0.887  0.797  1.0
  O  O13  1  0.362  0.113  0.297  1.0
  O  O14  1  0.294  0.897  0.060  1.0
  O  O15  1  0.706  0.103  0.559  1.0
  O  O16  1  0.162  0.747  0.332  1.0
  O  O17  1  0.838  0.252  0.832  1.0
  O  O18  1  0.130  0.616  0.790  1.0
  O  O19  1  0.870  0.384  0.290  1.0
  O  O20  1  0.340  0.521  0.172  1.0
  O  O21  1  0.660  0.479  0.672  1.0
  O  O22  1  0.284  0.482  0.463  1.0
  O  O23  1  0.715  0.518  0.963  1.0
[/CIF]
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