The structure described by Li3MnCO3PO4 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 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), 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 trigonal pyramids that share corners with three equivalent P(1)O4 tetrahedra and corners with two equivalent Li(3)O4 trigonal pyramids. Mn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(7) atom. 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 trigonal bipyramids and corners with three equivalent Li(3)O4 trigonal pyramids. 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 5-coordinate geometry to one Li(2), two equivalent Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(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 Mn(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)Li2MnP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.125
_cell_length_b   6.628
_cell_length_c   8.501
_cell_angle_alpha   90.000
_cell_angle_beta   92.200
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.581
_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  0.533  0.260  0.871  1.0
  C  C1  1  0.467  0.760  0.129  1.0
  Li  Li2  1  0.040  0.477  0.001  1.0
  Li  Li3  1  0.960  0.977  0.999  1.0
  Li  Li4  1  0.432  0.802  0.821  1.0
  Li  Li5  1  0.568  0.302  0.179  1.0
  Li  Li6  1  0.441  0.614  0.479  1.0
  Li  Li7  1  0.559  0.114  0.521  1.0
  Mn  Mn8  1  0.040  0.250  0.716  1.0
  Mn  Mn9  1  0.960  0.750  0.284  1.0
  O  O10  1  0.360  0.292  0.975  1.0
  O  O11  1  0.640  0.792  0.025  1.0
  O  O12  1  0.776  0.235  0.917  1.0
  O  O13  1  0.224  0.735  0.083  1.0
  O  O14  1  0.079  0.928  0.767  1.0
  O  O15  1  0.921  0.428  0.233  1.0
  O  O16  1  0.004  0.559  0.773  1.0
  O  O17  1  0.996  0.059  0.227  1.0
  O  O18  1  0.466  0.249  0.722  1.0
  O  O19  1  0.534  0.749  0.278  1.0
  O  O20  1  0.656  0.788  0.636  1.0
  O  O21  1  0.344  0.288  0.364  1.0
  O  O22  1  0.095  0.723  0.515  1.0
  O  O23  1  0.905  0.223  0.485  1.0
  P  P24  1  0.952  0.749  0.671  1.0
  P  P25  1  0.048  0.249  0.329  1.0
[/CIF]
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The structure described by Li3MnCO3PO4 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 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), 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 trigonal pyramids that share corners with three equivalent P(1)O4 tetrahedra and corners with two equivalent Li(3)O4 trigonal pyramids. Mn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(7) atom. 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 trigonal bipyramids and corners with three equivalent Li(3)O4 trigonal pyramids. 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 5-coordinate geometry to one Li(2), two equivalent Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(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 Mn(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)Li2MnP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.125
_cell_length_b   6.628
_cell_length_c   8.501
_cell_angle_alpha   90.000
_cell_angle_beta   92.200
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.581
_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  0.533  0.260  0.871  1.0
  C  C1  1  0.467  0.760  0.129  1.0
  Li  Li2  1  0.040  0.477  0.001  1.0
  Li  Li3  1  0.960  0.977  0.999  1.0
  Li  Li4  1  0.432  0.802  0.821  1.0
  Li  Li5  1  0.568  0.302  0.179  1.0
  Li  Li6  1  0.441  0.614  0.479  1.0
  Li  Li7  1  0.559  0.114  0.521  1.0
  Mn  Mn8  1  0.040  0.250  0.716  1.0
  Mn  Mn9  1  0.960  0.750  0.284  1.0
  O  O10  1  0.360  0.292  0.975  1.0
  O  O11  1  0.640  0.792  0.025  1.0
  O  O12  1  0.776  0.235  0.917  1.0
  O  O13  1  0.224  0.735  0.083  1.0
  O  O14  1  0.079  0.928  0.767  1.0
  O  O15  1  0.921  0.428  0.233  1.0
  O  O16  1  0.004  0.559  0.773  1.0
  O  O17  1  0.996  0.059  0.227  1.0
  O  O18  1  0.466  0.249  0.722  1.0
  O  O19  1  0.534  0.749  0.278  1.0
  O  O20  1  0.656  0.788  0.636  1.0
  O  O21  1  0.344  0.288  0.364  1.0
  O  O22  1  0.095  0.723  0.515  1.0
  O  O23  1  0.905  0.223  0.485  1.0
  P  P24  1  0.952  0.749  0.671  1.0
  P  P25  1  0.048  0.249  0.329  1.0
[/CIF]
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