The material described by KLiMnCPO7 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(5) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_KLiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   6.317
_cell_length_c   9.993
_cell_angle_alpha   90.016
_cell_angle_beta   91.628
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   340.503
_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
  K  K0  1  0.235  0.424  0.757  1.0
  K  K1  1  0.765  0.924  0.243  1.0
  Li  Li2  1  0.230  0.914  0.884  1.0
  Li  Li3  1  0.770  0.414  0.116  1.0
  Mn  Mn4  1  0.774  0.783  0.638  1.0
  Mn  Mn5  1  0.226  0.283  0.362  1.0
  P  P6  1  0.706  0.278  0.558  1.0
  P  P7  1  0.294  0.778  0.442  1.0
  C  C8  1  0.734  0.734  0.903  1.0
  C  C9  1  0.266  0.234  0.097  1.0
  O  O10  1  0.229  0.177  0.976  1.0
  O  O11  1  0.928  0.769  0.826  1.0
  O  O12  1  0.519  0.758  0.845  1.0
  O  O13  1  0.767  0.089  0.655  1.0
  O  O14  1  0.763  0.472  0.651  1.0
  O  O15  1  0.148  0.773  0.570  1.0
  O  O16  1  0.420  0.279  0.527  1.0
  O  O17  1  0.580  0.779  0.473  1.0
  O  O18  1  0.852  0.273  0.430  1.0
  O  O19  1  0.237  0.972  0.349  1.0
  O  O20  1  0.233  0.588  0.346  1.0
  O  O21  1  0.481  0.258  0.155  1.0
  O  O22  1  0.072  0.268  0.174  1.0
  O  O23  1  0.771  0.677  0.024  1.0
[/CIF]
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The material described by KLiMnCPO7 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(5) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_KLiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   6.317
_cell_length_c   9.993
_cell_angle_alpha   90.016
_cell_angle_beta   91.628
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   340.503
_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
  K  K0  1  0.235  0.424  0.757  1.0
  K  K1  1  0.765  0.924  0.243  1.0
  Li  Li2  1  0.230  0.914  0.884  1.0
  Li  Li3  1  0.770  0.414  0.116  1.0
  Mn  Mn4  1  0.774  0.783  0.638  1.0
  Mn  Mn5  1  0.226  0.283  0.362  1.0
  P  P6  1  0.706  0.278  0.558  1.0
  P  P7  1  0.294  0.778  0.442  1.0
  C  C8  1  0.734  0.734  0.903  1.0
  C  C9  1  0.266  0.234  0.097  1.0
  O  O10  1  0.229  0.177  0.976  1.0
  O  O11  1  0.928  0.769  0.826  1.0
  O  O12  1  0.519  0.758  0.845  1.0
  O  O13  1  0.767  0.089  0.655  1.0
  O  O14  1  0.763  0.472  0.651  1.0
  O  O15  1  0.148  0.773  0.570  1.0
  O  O16  1  0.420  0.279  0.527  1.0
  O  O17  1  0.580  0.779  0.473  1.0
  O  O18  1  0.852  0.273  0.430  1.0
  O  O19  1  0.237  0.972  0.349  1.0
  O  O20  1  0.233  0.588  0.346  1.0
  O  O21  1  0.481  0.258  0.155  1.0
  O  O22  1  0.072  0.268  0.174  1.0
  O  O23  1  0.771  0.677  0.024  1.0
[/CIF]
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