The compound described by LiMnCPO7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 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(3) atom. P(1) 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 four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one C(1) atom. 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 bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.185
_cell_length_b   6.230
_cell_length_c   8.606
_cell_angle_alpha   90.878
_cell_angle_beta   93.722
_cell_angle_gamma   90.926
_symmetry_Int_Tables_number   1
_cell_volume   277.324
_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  0.773  0.958  0.211  1.0
  Li  Li1  1  0.227  0.042  0.789  1.0
  Mn  Mn2  1  0.209  0.745  0.338  1.0
  Mn  Mn3  1  0.791  0.255  0.662  1.0
  P  P4  1  0.277  0.245  0.431  1.0
  P  P5  1  0.723  0.755  0.569  1.0
  C  C6  1  0.264  0.771  0.062  1.0
  C  C7  1  0.736  0.229  0.938  1.0
  O  O8  1  0.706  0.196  0.075  1.0
  O  O9  1  0.039  0.748  0.125  1.0
  O  O10  1  0.455  0.756  0.172  1.0
  O  O11  1  0.193  0.055  0.319  1.0
  O  O12  1  0.203  0.441  0.334  1.0
  O  O13  1  0.573  0.235  0.472  1.0
  O  O14  1  0.861  0.766  0.414  1.0
  O  O15  1  0.139  0.234  0.586  1.0
  O  O16  1  0.427  0.765  0.528  1.0
  O  O17  1  0.797  0.559  0.666  1.0
  O  O18  1  0.807  0.945  0.681  1.0
  O  O19  1  0.545  0.244  0.828  1.0
  O  O20  1  0.961  0.252  0.875  1.0
  O  O21  1  0.294  0.804  0.925  1.0
[/CIF]
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The compound described by LiMnCPO7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 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(3) atom. P(1) 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 four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one C(1) atom. 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 bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.185
_cell_length_b   6.230
_cell_length_c   8.606
_cell_angle_alpha   90.878
_cell_angle_beta   93.722
_cell_angle_gamma   90.926
_symmetry_Int_Tables_number   1
_cell_volume   277.324
_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  0.773  0.958  0.211  1.0
  Li  Li1  1  0.227  0.042  0.789  1.0
  Mn  Mn2  1  0.209  0.745  0.338  1.0
  Mn  Mn3  1  0.791  0.255  0.662  1.0
  P  P4  1  0.277  0.245  0.431  1.0
  P  P5  1  0.723  0.755  0.569  1.0
  C  C6  1  0.264  0.771  0.062  1.0
  C  C7  1  0.736  0.229  0.938  1.0
  O  O8  1  0.706  0.196  0.075  1.0
  O  O9  1  0.039  0.748  0.125  1.0
  O  O10  1  0.455  0.756  0.172  1.0
  O  O11  1  0.193  0.055  0.319  1.0
  O  O12  1  0.203  0.441  0.334  1.0
  O  O13  1  0.573  0.235  0.472  1.0
  O  O14  1  0.861  0.766  0.414  1.0
  O  O15  1  0.139  0.234  0.586  1.0
  O  O16  1  0.427  0.765  0.528  1.0
  O  O17  1  0.797  0.559  0.666  1.0
  O  O18  1  0.807  0.945  0.681  1.0
  O  O19  1  0.545  0.244  0.828  1.0
  O  O20  1  0.961  0.252  0.875  1.0
  O  O21  1  0.294  0.804  0.925  1.0
[/CIF]
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