The compound described by Li3Mn2P2O8F3 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one O(5), one O(6), one O(7), one O(8), one F(1), one F(2), and one F(3) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and one F(1) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(6), one O(8), and one F(1) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form distorted MnO4F2 octahedra that share  a cornercorner with one Mn(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(3) atom to form distorted MnO4F2 octahedra that share  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(1), and one P(2) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(2), and one P(1) atom. In the fourth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(2), and one P(2) atom. In the fifth O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(2), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the seventh O site, O(3) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(1), and one P(2) atom. There are three inequivalent F sites. In the first F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the second F site, F(1) is bonded in a distorted square pyramidal geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li3Mn2P2O8F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.356
_cell_length_c   6.980
_cell_angle_alpha   63.748
_cell_angle_beta   63.804
_cell_angle_gamma   91.651
_symmetry_Int_Tables_number   1
_cell_volume   217.620
_cell_formula_units_Z   1
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
  F  F0  1  0.023  0.023  1.000  1.0
  F  F1  1  0.577  0.577  0.758  1.0
  F  F2  1  0.335  0.335  0.242  1.0
  Li  Li3  1  0.289  0.289  1.000  1.0
  Li  Li4  1  0.199  0.770  0.000  1.0
  Li  Li5  1  0.770  0.200  1.000  1.0
  Mn  Mn6  1  0.805  0.806  0.394  1.0
  Mn  Mn7  1  0.200  0.200  0.606  1.0
  O  O8  1  0.174  0.855  0.683  1.0
  O  O9  1  0.538  0.856  0.317  1.0
  O  O10  1  0.856  0.538  0.317  1.0
  O  O11  1  0.856  0.174  0.682  1.0
  O  O12  1  0.145  0.843  0.332  1.0
  O  O13  1  0.174  0.476  0.669  1.0
  O  O14  1  0.476  0.174  0.669  1.0
  O  O15  1  0.843  0.145  0.331  1.0
  P  P16  1  0.258  0.758  0.501  1.0
  P  P17  1  0.758  0.258  0.499  1.0
[/CIF]
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The compound described by Li3Mn2P2O8F3 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one O(5), one O(6), one O(7), one O(8), one F(1), one F(2), and one F(3) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and one F(1) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(6), one O(8), and one F(1) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form distorted MnO4F2 octahedra that share  a cornercorner with one Mn(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(3) atom to form distorted MnO4F2 octahedra that share  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(1), and one P(2) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(2), and one P(1) atom. In the fourth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(2), and one P(2) atom. In the fifth O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(2), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the seventh O site, O(3) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(1), and one P(2) atom. There are three inequivalent F sites. In the first F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the second F site, F(1) is bonded in a distorted square pyramidal geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li3Mn2P2O8F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.356
_cell_length_c   6.980
_cell_angle_alpha   63.748
_cell_angle_beta   63.804
_cell_angle_gamma   91.651
_symmetry_Int_Tables_number   1
_cell_volume   217.620
_cell_formula_units_Z   1
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
  F  F0  1  0.023  0.023  1.000  1.0
  F  F1  1  0.577  0.577  0.758  1.0
  F  F2  1  0.335  0.335  0.242  1.0
  Li  Li3  1  0.289  0.289  1.000  1.0
  Li  Li4  1  0.199  0.770  0.000  1.0
  Li  Li5  1  0.770  0.200  1.000  1.0
  Mn  Mn6  1  0.805  0.806  0.394  1.0
  Mn  Mn7  1  0.200  0.200  0.606  1.0
  O  O8  1  0.174  0.855  0.683  1.0
  O  O9  1  0.538  0.856  0.317  1.0
  O  O10  1  0.856  0.538  0.317  1.0
  O  O11  1  0.856  0.174  0.682  1.0
  O  O12  1  0.145  0.843  0.332  1.0
  O  O13  1  0.174  0.476  0.669  1.0
  O  O14  1  0.476  0.174  0.669  1.0
  O  O15  1  0.843  0.145  0.331  1.0
  P  P16  1  0.258  0.758  0.501  1.0
  P  P17  1  0.758  0.258  0.499  1.0
[/CIF]
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