The crystal structure described by LiMnF3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-68°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with three equivalent Mn(2)F6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MnF6 octahedra that share corners with eight equivalent Li(1)F4 tetrahedra and edges with three equivalent Mn(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   5.572
_cell_angle_alpha   82.690
_cell_angle_beta   82.690
_cell_angle_gamma   85.851
_symmetry_Int_Tables_number   1
_cell_volume   252.160
_cell_formula_units_Z   4
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  0.782  0.605  0.706  1.0
  Li  Li1  1  0.605  0.782  0.206  1.0
  Li  Li2  1  0.395  0.218  0.794  1.0
  Li  Li3  1  0.218  0.395  0.294  1.0
  Mn  Mn4  1  0.904  0.096  0.750  1.0
  Mn  Mn5  1  0.297  0.703  0.750  1.0
  Mn  Mn6  1  0.703  0.297  0.250  1.0
  Mn  Mn7  1  0.096  0.904  0.250  1.0
  F  F8  1  0.982  0.802  0.626  1.0
  F  F9  1  0.802  0.982  0.126  1.0
  F  F10  1  0.562  0.713  0.898  1.0
  F  F11  1  0.861  0.367  0.896  1.0
  F  F12  1  0.713  0.562  0.398  1.0
  F  F13  1  0.367  0.861  0.396  1.0
  F  F14  1  0.633  0.139  0.604  1.0
  F  F15  1  0.287  0.438  0.602  1.0
  F  F16  1  0.139  0.633  0.104  1.0
  F  F17  1  0.438  0.287  0.102  1.0
  F  F18  1  0.198  0.018  0.874  1.0
  F  F19  1  0.018  0.198  0.374  1.0
[/CIF]
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The crystal structure described by LiMnF3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-68°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with three equivalent Mn(2)F6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MnF6 octahedra that share corners with eight equivalent Li(1)F4 tetrahedra and edges with three equivalent Mn(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   5.572
_cell_angle_alpha   82.690
_cell_angle_beta   82.690
_cell_angle_gamma   85.851
_symmetry_Int_Tables_number   1
_cell_volume   252.160
_cell_formula_units_Z   4
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  0.782  0.605  0.706  1.0
  Li  Li1  1  0.605  0.782  0.206  1.0
  Li  Li2  1  0.395  0.218  0.794  1.0
  Li  Li3  1  0.218  0.395  0.294  1.0
  Mn  Mn4  1  0.904  0.096  0.750  1.0
  Mn  Mn5  1  0.297  0.703  0.750  1.0
  Mn  Mn6  1  0.703  0.297  0.250  1.0
  Mn  Mn7  1  0.096  0.904  0.250  1.0
  F  F8  1  0.982  0.802  0.626  1.0
  F  F9  1  0.802  0.982  0.126  1.0
  F  F10  1  0.562  0.713  0.898  1.0
  F  F11  1  0.861  0.367  0.896  1.0
  F  F12  1  0.713  0.562  0.398  1.0
  F  F13  1  0.367  0.861  0.396  1.0
  F  F14  1  0.633  0.139  0.604  1.0
  F  F15  1  0.287  0.438  0.602  1.0
  F  F16  1  0.139  0.633  0.104  1.0
  F  F17  1  0.438  0.287  0.102  1.0
  F  F18  1  0.198  0.018  0.874  1.0
  F  F19  1  0.018  0.198  0.374  1.0
[/CIF]
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