The structure described by Li2CrCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   6.389
_cell_length_c   8.477
_cell_angle_alpha   90.000
_cell_angle_beta   93.629
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.468
_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
  C  C0  1  0.727  0.250  0.941  1.0
  C  C1  1  0.273  0.750  0.059  1.0
  Cr  Cr2  1  0.791  0.250  0.656  1.0
  Cr  Cr3  1  0.209  0.750  0.344  1.0
  Li  Li4  1  0.775  0.999  0.226  1.0
  Li  Li5  1  0.225  0.001  0.774  1.0
  Li  Li6  1  0.225  0.499  0.774  1.0
  Li  Li7  1  0.775  0.501  0.226  1.0
  O  O8  1  0.962  0.250  0.880  1.0
  O  O9  1  0.038  0.750  0.120  1.0
  O  O10  1  0.474  0.750  0.168  1.0
  O  O11  1  0.526  0.250  0.832  1.0
  O  O12  1  0.167  0.250  0.587  1.0
  O  O13  1  0.833  0.750  0.413  1.0
  O  O14  1  0.412  0.750  0.558  1.0
  O  O15  1  0.588  0.250  0.442  1.0
  O  O16  1  0.696  0.250  0.088  1.0
  O  O17  1  0.304  0.750  0.912  1.0
  O  O18  1  0.175  0.058  0.324  1.0
  O  O19  1  0.175  0.442  0.324  1.0
  O  O20  1  0.825  0.558  0.676  1.0
  O  O21  1  0.825  0.942  0.676  1.0
  P  P22  1  0.722  0.750  0.581  1.0
  P  P23  1  0.278  0.250  0.419  1.0
[/CIF]
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The structure described by Li2CrCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   6.389
_cell_length_c   8.477
_cell_angle_alpha   90.000
_cell_angle_beta   93.629
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.468
_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
  C  C0  1  0.727  0.250  0.941  1.0
  C  C1  1  0.273  0.750  0.059  1.0
  Cr  Cr2  1  0.791  0.250  0.656  1.0
  Cr  Cr3  1  0.209  0.750  0.344  1.0
  Li  Li4  1  0.775  0.999  0.226  1.0
  Li  Li5  1  0.225  0.001  0.774  1.0
  Li  Li6  1  0.225  0.499  0.774  1.0
  Li  Li7  1  0.775  0.501  0.226  1.0
  O  O8  1  0.962  0.250  0.880  1.0
  O  O9  1  0.038  0.750  0.120  1.0
  O  O10  1  0.474  0.750  0.168  1.0
  O  O11  1  0.526  0.250  0.832  1.0
  O  O12  1  0.167  0.250  0.587  1.0
  O  O13  1  0.833  0.750  0.413  1.0
  O  O14  1  0.412  0.750  0.558  1.0
  O  O15  1  0.588  0.250  0.442  1.0
  O  O16  1  0.696  0.250  0.088  1.0
  O  O17  1  0.304  0.750  0.912  1.0
  O  O18  1  0.175  0.058  0.324  1.0
  O  O19  1  0.175  0.442  0.324  1.0
  O  O20  1  0.825  0.558  0.676  1.0
  O  O21  1  0.825  0.942  0.676  1.0
  P  P22  1  0.722  0.750  0.581  1.0
  P  P23  1  0.278  0.250  0.419  1.0
[/CIF]
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