The crystal structure described by Li3CrCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Cr(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Cr(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form CrO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. 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), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, and corners with three equivalent Cr(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Cr(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2CrP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.356
_cell_length_b   5.040
_cell_length_c   8.483
_cell_angle_alpha   88.613
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.678
_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  0.524  0.044  0.998  1.0
  Li  Li1  1  0.193  0.423  0.195  1.0
  Li  Li2  1  0.382  0.441  0.539  1.0
  Li  Li3  1  0.882  0.559  0.461  1.0
  Li  Li4  1  0.693  0.577  0.805  1.0
  Li  Li5  1  0.024  0.956  0.002  1.0
  Cr  Cr6  1  0.756  0.036  0.273  1.0
  Cr  Cr7  1  0.256  0.964  0.727  1.0
  P  P8  1  0.254  0.950  0.342  1.0
  P  P9  1  0.754  0.050  0.658  1.0
  C  C10  1  0.738  0.543  0.109  1.0
  C  C11  1  0.238  0.457  0.891  1.0
  O  O12  1  0.697  0.375  0.002  1.0
  O  O13  1  0.754  0.794  0.069  1.0
  O  O14  1  0.068  0.065  0.243  1.0
  O  O15  1  0.446  0.017  0.239  1.0
  O  O16  1  0.767  0.470  0.254  1.0
  O  O17  1  0.223  0.652  0.375  1.0
  O  O18  1  0.272  0.099  0.496  1.0
  O  O19  1  0.772  0.901  0.504  1.0
  O  O20  1  0.723  0.348  0.625  1.0
  O  O21  1  0.267  0.530  0.746  1.0
  O  O22  1  0.946  0.983  0.761  1.0
  O  O23  1  0.568  0.935  0.757  1.0
  O  O24  1  0.254  0.206  0.931  1.0
  O  O25  1  0.197  0.625  0.998  1.0
[/CIF]
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The crystal structure described by Li3CrCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Cr(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Cr(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form CrO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. 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), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, and corners with three equivalent Cr(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Cr(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2CrP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.356
_cell_length_b   5.040
_cell_length_c   8.483
_cell_angle_alpha   88.613
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.678
_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  0.524  0.044  0.998  1.0
  Li  Li1  1  0.193  0.423  0.195  1.0
  Li  Li2  1  0.382  0.441  0.539  1.0
  Li  Li3  1  0.882  0.559  0.461  1.0
  Li  Li4  1  0.693  0.577  0.805  1.0
  Li  Li5  1  0.024  0.956  0.002  1.0
  Cr  Cr6  1  0.756  0.036  0.273  1.0
  Cr  Cr7  1  0.256  0.964  0.727  1.0
  P  P8  1  0.254  0.950  0.342  1.0
  P  P9  1  0.754  0.050  0.658  1.0
  C  C10  1  0.738  0.543  0.109  1.0
  C  C11  1  0.238  0.457  0.891  1.0
  O  O12  1  0.697  0.375  0.002  1.0
  O  O13  1  0.754  0.794  0.069  1.0
  O  O14  1  0.068  0.065  0.243  1.0
  O  O15  1  0.446  0.017  0.239  1.0
  O  O16  1  0.767  0.470  0.254  1.0
  O  O17  1  0.223  0.652  0.375  1.0
  O  O18  1  0.272  0.099  0.496  1.0
  O  O19  1  0.772  0.901  0.504  1.0
  O  O20  1  0.723  0.348  0.625  1.0
  O  O21  1  0.267  0.530  0.746  1.0
  O  O22  1  0.946  0.983  0.761  1.0
  O  O23  1  0.568  0.935  0.757  1.0
  O  O24  1  0.254  0.206  0.931  1.0
  O  O25  1  0.197  0.625  0.998  1.0
[/CIF]
.