The compound described by LiMn3(OF3)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)OF5 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form MnOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(6) atom to form MnO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one Mn(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   6.986
_cell_length_c   7.643
_cell_angle_alpha   100.589
_cell_angle_beta   90.943
_cell_angle_gamma   90.366
_symmetry_Int_Tables_number   1
_cell_volume   273.020
_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  0.780  0.168  0.842  1.0
  Li  Li1  1  0.220  0.832  0.158  1.0
  Mn  Mn2  1  0.719  0.666  0.821  1.0
  Mn  Mn3  1  0.246  0.829  0.670  1.0
  Mn  Mn4  1  0.736  0.686  0.318  1.0
  Mn  Mn5  1  0.264  0.314  0.682  1.0
  Mn  Mn6  1  0.754  0.171  0.330  1.0
  Mn  Mn7  1  0.281  0.334  0.179  1.0
  O  O8  1  0.409  0.578  0.696  1.0
  O  O9  1  0.893  0.925  0.309  1.0
  O  O10  1  0.107  0.075  0.691  1.0
  O  O11  1  0.591  0.422  0.304  1.0
  F  F12  1  0.580  0.925  0.817  1.0
  F  F13  1  0.043  0.798  0.907  1.0
  F  F14  1  0.903  0.689  0.564  1.0
  F  F15  1  0.910  0.425  0.803  1.0
  F  F16  1  0.430  0.311  0.921  1.0
  F  F17  1  0.409  0.811  0.434  1.0
  F  F18  1  0.591  0.189  0.566  1.0
  F  F19  1  0.570  0.689  0.079  1.0
  F  F20  1  0.090  0.575  0.197  1.0
  F  F21  1  0.097  0.311  0.436  1.0
  F  F22  1  0.957  0.202  0.093  1.0
  F  F23  1  0.420  0.075  0.183  1.0
[/CIF]
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The compound described by LiMn3(OF3)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)OF5 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form MnOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(6) atom to form MnO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one Mn(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   6.986
_cell_length_c   7.643
_cell_angle_alpha   100.589
_cell_angle_beta   90.943
_cell_angle_gamma   90.366
_symmetry_Int_Tables_number   1
_cell_volume   273.020
_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  0.780  0.168  0.842  1.0
  Li  Li1  1  0.220  0.832  0.158  1.0
  Mn  Mn2  1  0.719  0.666  0.821  1.0
  Mn  Mn3  1  0.246  0.829  0.670  1.0
  Mn  Mn4  1  0.736  0.686  0.318  1.0
  Mn  Mn5  1  0.264  0.314  0.682  1.0
  Mn  Mn6  1  0.754  0.171  0.330  1.0
  Mn  Mn7  1  0.281  0.334  0.179  1.0
  O  O8  1  0.409  0.578  0.696  1.0
  O  O9  1  0.893  0.925  0.309  1.0
  O  O10  1  0.107  0.075  0.691  1.0
  O  O11  1  0.591  0.422  0.304  1.0
  F  F12  1  0.580  0.925  0.817  1.0
  F  F13  1  0.043  0.798  0.907  1.0
  F  F14  1  0.903  0.689  0.564  1.0
  F  F15  1  0.910  0.425  0.803  1.0
  F  F16  1  0.430  0.311  0.921  1.0
  F  F17  1  0.409  0.811  0.434  1.0
  F  F18  1  0.591  0.189  0.566  1.0
  F  F19  1  0.570  0.689  0.079  1.0
  F  F20  1  0.090  0.575  0.197  1.0
  F  F21  1  0.097  0.311  0.436  1.0
  F  F22  1  0.957  0.202  0.093  1.0
  F  F23  1  0.420  0.075  0.183  1.0
[/CIF]
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