The structure described by Li3MnCO3PO4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted 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), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.281
_cell_length_b   6.711
_cell_length_c   8.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.200
_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  0.400  0.275  0.717  1.0
  Li  Li1  1  0.400  0.725  0.717  1.0
  Li  Li2  1  0.467  0.000  0.080  1.0
  Li  Li3  1  0.900  0.225  0.283  1.0
  Li  Li4  1  0.900  0.775  0.283  1.0
  Li  Li5  1  0.967  0.500  0.920  1.0
  Mn  Mn6  1  0.477  0.500  0.326  1.0
  Mn  Mn7  1  0.977  0.000  0.674  1.0
  P  P8  1  0.033  0.500  0.591  1.0
  P  P9  1  0.533  0.000  0.409  1.0
  C  C10  1  0.491  0.500  0.010  1.0
  C  C11  1  0.991  0.000  0.990  1.0
  O  O12  1  0.997  0.000  0.144  1.0
  O  O13  1  0.202  0.000  0.908  1.0
  O  O14  1  0.275  0.500  0.085  1.0
  O  O15  1  0.323  0.500  0.553  1.0
  O  O16  1  0.384  0.000  0.571  1.0
  O  O17  1  0.481  0.816  0.300  1.0
  O  O18  1  0.481  0.184  0.300  1.0
  O  O19  1  0.497  0.500  0.856  1.0
  O  O20  1  0.702  0.500  0.092  1.0
  O  O21  1  0.775  0.000  0.915  1.0
  O  O22  1  0.823  0.000  0.447  1.0
  O  O23  1  0.884  0.500  0.429  1.0
  O  O24  1  0.981  0.684  0.700  1.0
  O  O25  1  0.981  0.316  0.700  1.0
[/CIF]
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The structure described by Li3MnCO3PO4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted 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), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.281
_cell_length_b   6.711
_cell_length_c   8.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.200
_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  0.400  0.275  0.717  1.0
  Li  Li1  1  0.400  0.725  0.717  1.0
  Li  Li2  1  0.467  0.000  0.080  1.0
  Li  Li3  1  0.900  0.225  0.283  1.0
  Li  Li4  1  0.900  0.775  0.283  1.0
  Li  Li5  1  0.967  0.500  0.920  1.0
  Mn  Mn6  1  0.477  0.500  0.326  1.0
  Mn  Mn7  1  0.977  0.000  0.674  1.0
  P  P8  1  0.033  0.500  0.591  1.0
  P  P9  1  0.533  0.000  0.409  1.0
  C  C10  1  0.491  0.500  0.010  1.0
  C  C11  1  0.991  0.000  0.990  1.0
  O  O12  1  0.997  0.000  0.144  1.0
  O  O13  1  0.202  0.000  0.908  1.0
  O  O14  1  0.275  0.500  0.085  1.0
  O  O15  1  0.323  0.500  0.553  1.0
  O  O16  1  0.384  0.000  0.571  1.0
  O  O17  1  0.481  0.816  0.300  1.0
  O  O18  1  0.481  0.184  0.300  1.0
  O  O19  1  0.497  0.500  0.856  1.0
  O  O20  1  0.702  0.500  0.092  1.0
  O  O21  1  0.775  0.000  0.915  1.0
  O  O22  1  0.823  0.000  0.447  1.0
  O  O23  1  0.884  0.500  0.429  1.0
  O  O24  1  0.981  0.684  0.700  1.0
  O  O25  1  0.981  0.316  0.700  1.0
[/CIF]
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