The material described by Li3Mn3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Mn(2)OF5 octahedra, and corners with six equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Li site, Li(2) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Mn(2)OF5 octahedra, and corners with six equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the third Li site, Li(3) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Mn(2)OF5 octahedra, and edges with four equivalent Mn(1)OF5 octahedra. There are two 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 three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with two equivalent Mn(2)OF5 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(5) atoms to form MnOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, and edges with four equivalent Mn(1)OF5 octahedra. O(1) is bonded to one Li(2), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent F(4)Li2Mn2 trigonal pyramids, corners with three equivalent F(1)LiMn3 trigonal pyramids, and corners with four equivalent F(5)Li2Mn2 trigonal pyramids. There are five 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 distorted FLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 tetrahedra,  a cornercorner with one F(4)Li2Mn2 trigonal pyramid, corners with two equivalent F(5)Li2Mn2 trigonal pyramids,  an edgeedge with one F(4)Li2Mn2 trigonal pyramid, and edges with two equivalent F(5)Li2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), and two equivalent Mn(1) atoms to form distorted FLi2Mn2 trigonal pyramids that share corners with two equivalent O(1)LiMn3 tetrahedra,  a cornercorner with one F(1)LiMn3 trigonal pyramid, corners with two equivalent F(5)Li2Mn2 trigonal pyramids,  an edgeedge with one F(1)LiMn3 trigonal pyramid, and edges with two equivalent F(5)Li2Mn2 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom to form distorted FLi2Mn2 trigonal pyramids that share corners with two equivalent O(1)LiMn3 tetrahedra,  a cornercorner with one F(4)Li2Mn2 trigonal pyramid,  a cornercorner with one F(5)Li2Mn2 trigonal pyramid,  a cornercorner with one F(1)LiMn3 trigonal pyramid,  an edgeedge with one F(4)Li2Mn2 trigonal pyramid,  an edgeedge with one F(5)Li2Mn2 trigonal pyramid, and  an edgeedge with one F(1)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_Li3Mn3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.182
_cell_length_b   6.191
_cell_length_c   6.193
_cell_angle_alpha   61.616
_cell_angle_beta   61.545
_cell_angle_gamma   61.529
_symmetry_Int_Tables_number   1
_cell_volume   173.467
_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  0.135  0.136  0.135  1.0
  F  F1  1  0.614  0.614  0.137  1.0
  F  F2  1  0.614  0.137  0.614  1.0
  F  F3  1  0.139  0.614  0.614  1.0
  F  F4  1  0.608  0.134  0.134  1.0
  F  F5  1  0.134  0.607  0.134  1.0
  F  F6  1  0.134  0.134  0.607  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Li  Li8  1  0.741  0.742  0.742  1.0
  Li  Li9  1  0.377  0.377  0.377  1.0
  Mn  Mn10  1  0.388  0.866  0.386  1.0
  Mn  Mn11  1  0.864  0.388  0.389  1.0
  Mn  Mn12  1  0.388  0.386  0.866  1.0
  O  O13  1  0.614  0.615  0.615  1.0
[/CIF]
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The material described by Li3Mn3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Mn(2)OF5 octahedra, and corners with six equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Li site, Li(2) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Mn(2)OF5 octahedra, and corners with six equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the third Li site, Li(3) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Mn(2)OF5 octahedra, and edges with four equivalent Mn(1)OF5 octahedra. There are two 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 three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with two equivalent Mn(2)OF5 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(5) atoms to form MnOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, and edges with four equivalent Mn(1)OF5 octahedra. O(1) is bonded to one Li(2), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent F(4)Li2Mn2 trigonal pyramids, corners with three equivalent F(1)LiMn3 trigonal pyramids, and corners with four equivalent F(5)Li2Mn2 trigonal pyramids. There are five 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 distorted FLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 tetrahedra,  a cornercorner with one F(4)Li2Mn2 trigonal pyramid, corners with two equivalent F(5)Li2Mn2 trigonal pyramids,  an edgeedge with one F(4)Li2Mn2 trigonal pyramid, and edges with two equivalent F(5)Li2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), and two equivalent Mn(1) atoms to form distorted FLi2Mn2 trigonal pyramids that share corners with two equivalent O(1)LiMn3 tetrahedra,  a cornercorner with one F(1)LiMn3 trigonal pyramid, corners with two equivalent F(5)Li2Mn2 trigonal pyramids,  an edgeedge with one F(1)LiMn3 trigonal pyramid, and edges with two equivalent F(5)Li2Mn2 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom to form distorted FLi2Mn2 trigonal pyramids that share corners with two equivalent O(1)LiMn3 tetrahedra,  a cornercorner with one F(4)Li2Mn2 trigonal pyramid,  a cornercorner with one F(5)Li2Mn2 trigonal pyramid,  a cornercorner with one F(1)LiMn3 trigonal pyramid,  an edgeedge with one F(4)Li2Mn2 trigonal pyramid,  an edgeedge with one F(5)Li2Mn2 trigonal pyramid, and  an edgeedge with one F(1)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_Li3Mn3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.182
_cell_length_b   6.191
_cell_length_c   6.193
_cell_angle_alpha   61.616
_cell_angle_beta   61.545
_cell_angle_gamma   61.529
_symmetry_Int_Tables_number   1
_cell_volume   173.467
_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  0.135  0.136  0.135  1.0
  F  F1  1  0.614  0.614  0.137  1.0
  F  F2  1  0.614  0.137  0.614  1.0
  F  F3  1  0.139  0.614  0.614  1.0
  F  F4  1  0.608  0.134  0.134  1.0
  F  F5  1  0.134  0.607  0.134  1.0
  F  F6  1  0.134  0.134  0.607  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Li  Li8  1  0.741  0.742  0.742  1.0
  Li  Li9  1  0.377  0.377  0.377  1.0
  Mn  Mn10  1  0.388  0.866  0.386  1.0
  Mn  Mn11  1  0.864  0.388  0.389  1.0
  Mn  Mn12  1  0.388  0.386  0.866  1.0
  O  O13  1  0.614  0.615  0.615  1.0
[/CIF]
.