The compound described by Li4Mn3OF8 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), two equivalent F(5), and two equivalent F(8) atoms to form LiF6 octahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)F6 octahedra, and  an edgeedge with one Mn(3)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 6-55°. In the second Li site, Li(2) is bonded to one F(1), one F(6), two equivalent F(3), and two equivalent F(7) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra, corners with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with three equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-50°. In the third Li site, Li(3) is bonded to one F(5), one F(6), two equivalent F(4), and two equivalent F(8) atoms to form LiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(3)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 6-50°. In the fourth Li site, Li(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(7) atoms to form LiOF5 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Mn(2)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(4)OF5 octahedra, edges with three equivalent Li(2)F6 octahedra, and edges with three equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one F(8), two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(2), one F(7), and two equivalent F(1) atoms to form MnO2F4 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with two equivalent Li(4)OF5 octahedra, corners with four equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, edges with three equivalent Li(4)OF5 octahedra, and  an edgeedge with one Mn(3)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 11-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(5) atoms to form distorted MnO2F4 pentagonal pyramids that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra, and faces with two equivalent Mn(3)O2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-70°. O(1) is bonded to one Li(4), two equivalent Mn(2), and two equivalent Mn(3) atoms to form distorted OLiMn4 trigonal bipyramids that share corners with four equivalent F(1)Li3Mn2 square pyramids, corners with four equivalent F(2)LiMn3 tetrahedra,  a cornercorner with one F(3)Li3Mn2 trigonal bipyramid, corners with two equivalent F(5)Li3Mn2 trigonal bipyramids,  an edgeedge with one F(1)Li3Mn2 square pyramid, edges with two equivalent F(7)Li4Mn square pyramids,  an edgeedge with one F(2)LiMn3 tetrahedra,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid, and edges with two equivalent O(1)LiMn4 trigonal bipyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(4), and two equivalent Mn(2) atoms to form FLi3Mn2 square pyramids that share corners with two equivalent F(7)Li4Mn square pyramids,  a cornercorner with one F(6)Li2Mn2 tetrahedra, corners with two equivalent F(2)LiMn3 tetrahedra, corners with four equivalent O(1)LiMn4 trigonal bipyramids, edges with two equivalent F(1)Li3Mn2 square pyramids, edges with three equivalent F(7)Li4Mn square pyramids,  an edgeedge with one O(1)LiMn4 trigonal bipyramid, and edges with two equivalent F(3)Li3Mn2 trigonal bipyramids. In the second F site, F(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted FLiMn3 tetrahedra that share  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(7)Li4Mn square pyramid, corners with two equivalent F(1)Li3Mn2 square pyramids, corners with two equivalent F(8)Li4Mn square pyramids, corners with two equivalent F(2)LiMn3 tetrahedra, corners with four equivalent O(1)LiMn4 trigonal bipyramids, corners with four equivalent F(5)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(1)LiMn4 trigonal bipyramid, and  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid. In the third F site, F(3) is bonded to one Li(4), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with two equivalent F(4)Li3Mn2 square pyramids, corners with two equivalent F(8)Li4Mn square pyramids, corners with four equivalent F(7)Li4Mn square pyramids, corners with four equivalent F(6)Li2Mn2 tetrahedra,  a cornercorner with one O(1)LiMn4 trigonal bipyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(7)Li4Mn square pyramid, edges with two equivalent F(1)Li3Mn2 square pyramids,  an edgeedge with one F(6)Li2Mn2 tetrahedra, and edges with two equivalent F(3)Li3Mn2 trigonal bipyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(3), and two equivalent Mn(1) atoms to form distorted FLi3Mn2 square pyramids that share corners with two equivalent F(8)Li4Mn square pyramids,  a cornercorner with one F(2)LiMn3 tetrahedra, corners with four equivalent F(6)Li2Mn2 tetrahedra, corners with two equivalent F(3)Li3Mn2 trigonal bipyramids, edges with two equivalent F(4)Li3Mn2 square pyramids, edges with three equivalent F(8)Li4Mn square pyramids,  an edgeedge with one F(6)Li2Mn2 tetrahedra,  an edgeedge with one F(3)Li3Mn2 trigonal bipyramid, and edges with two equivalent F(5)Li3Mn2 trigonal bipyramids. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(1), and two equivalent Mn(3) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with four equivalent F(8)Li4Mn square pyramids,  a cornercorner with one F(6)Li2Mn2 tetrahedra, corners with four equivalent F(2)LiMn3 tetrahedra, corners with two equivalent O(1)LiMn4 trigonal bipyramids,  an edgeedge with one F(8)Li4Mn square pyramid, edges with two equivalent F(4)Li3Mn2 square pyramids,  an edgeedge with one F(2)LiMn3 tetrahedra,  an edgeedge with one O(1)LiMn4 trigonal bipyramid, and edges with two equivalent F(5)Li3Mn2 trigonal bipyramids. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share  a cornercorner with one F(1)Li3Mn2 square pyramid, corners with two equivalent F(7)Li4Mn square pyramids, corners with four equivalent F(4)Li3Mn2 square pyramids, corners with two equivalent F(6)Li2Mn2 tetrahedra,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid, corners with four equivalent F(3)Li3Mn2 trigonal bipyramids,  an edgeedge with one F(4)Li3Mn2 square pyramid, edges with two equivalent F(8)Li4Mn square pyramids, and  an edgeedge with one F(3)Li3Mn2 trigonal bipyramid. In the seventh F site, F(7) is bonded to two equivalent Li(2), two equivalent Li(4), and one Mn(2) atom to form FLi4Mn square pyramids that share corners with two equivalent F(1)Li3Mn2 square pyramids,  a cornercorner with one F(2)LiMn3 tetrahedra, corners with two equivalent F(6)Li2Mn2 tetrahedra, corners with four equivalent F(3)Li3Mn2 trigonal bipyramids, edges with two equivalent F(7)Li4Mn square pyramids, edges with three equivalent F(1)Li3Mn2 square pyramids,  an edgeedge with one F(3)Li3Mn2 trigonal bipyramid, and edges with two equivalent O(1)LiMn4 trigonal bipyramids. In the eighth F site, F(8) is bonded to two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form distorted FLi4Mn square pyramids that share corners with two equivalent F(4)Li3Mn2 square pyramids, corners with two equivalent F(2)LiMn3 tetrahedra, corners with two equivalent F(3)Li3Mn2 trigonal bipyramids, corners with four equivalent F(5)Li3Mn2 trigonal bipyramids, edges with two equivalent F(8)Li4Mn square pyramids, edges with three equivalent F(4)Li3Mn2 square pyramids, edges with two equivalent F(6)Li2Mn2 tetrahedra, and  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.173
_cell_length_c   11.668
_cell_angle_alpha   78.372
_cell_angle_beta   78.372
_cell_angle_gamma   33.650
_symmetry_Int_Tables_number   1
_cell_volume   169.108
_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
  Li  Li0  1  0.140  0.140  0.451  1.0
  Li  Li1  1  0.769  0.769  0.874  1.0
  Li  Li2  1  0.862  0.862  0.556  1.0
  Li  Li3  1  0.000  0.000  0.997  1.0
  Mn  Mn4  1  0.557  0.557  0.712  1.0
  Mn  Mn5  1  0.248  0.248  0.119  1.0
  Mn  Mn6  1  0.429  0.429  0.282  1.0
  O  O7  1  0.875  0.875  0.164  1.0
  F  F8  1  0.631  0.631  0.040  1.0
  F  F9  1  0.093  0.093  0.289  1.0
  F  F10  1  0.124  0.124  0.834  1.0
  F  F11  1  0.192  0.192  0.607  1.0
  F  F12  1  0.804  0.804  0.406  1.0
  F  F13  1  0.899  0.899  0.720  1.0
  F  F14  1  0.374  0.374  0.936  1.0
  F  F15  1  0.501  0.501  0.512  1.0
[/CIF]
.
The compound described by Li4Mn3OF8 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), two equivalent F(5), and two equivalent F(8) atoms to form LiF6 octahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)F6 octahedra, and  an edgeedge with one Mn(3)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 6-55°. In the second Li site, Li(2) is bonded to one F(1), one F(6), two equivalent F(3), and two equivalent F(7) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra, corners with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with three equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-50°. In the third Li site, Li(3) is bonded to one F(5), one F(6), two equivalent F(4), and two equivalent F(8) atoms to form LiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(3)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 6-50°. In the fourth Li site, Li(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(7) atoms to form LiOF5 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Mn(2)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(4)OF5 octahedra, edges with three equivalent Li(2)F6 octahedra, and edges with three equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one F(8), two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(2), one F(7), and two equivalent F(1) atoms to form MnO2F4 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with two equivalent Li(4)OF5 octahedra, corners with four equivalent Mn(3)O2F4 pentagonal pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, edges with three equivalent Li(4)OF5 octahedra, and  an edgeedge with one Mn(3)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 11-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(5) atoms to form distorted MnO2F4 pentagonal pyramids that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra, and faces with two equivalent Mn(3)O2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-70°. O(1) is bonded to one Li(4), two equivalent Mn(2), and two equivalent Mn(3) atoms to form distorted OLiMn4 trigonal bipyramids that share corners with four equivalent F(1)Li3Mn2 square pyramids, corners with four equivalent F(2)LiMn3 tetrahedra,  a cornercorner with one F(3)Li3Mn2 trigonal bipyramid, corners with two equivalent F(5)Li3Mn2 trigonal bipyramids,  an edgeedge with one F(1)Li3Mn2 square pyramid, edges with two equivalent F(7)Li4Mn square pyramids,  an edgeedge with one F(2)LiMn3 tetrahedra,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid, and edges with two equivalent O(1)LiMn4 trigonal bipyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(4), and two equivalent Mn(2) atoms to form FLi3Mn2 square pyramids that share corners with two equivalent F(7)Li4Mn square pyramids,  a cornercorner with one F(6)Li2Mn2 tetrahedra, corners with two equivalent F(2)LiMn3 tetrahedra, corners with four equivalent O(1)LiMn4 trigonal bipyramids, edges with two equivalent F(1)Li3Mn2 square pyramids, edges with three equivalent F(7)Li4Mn square pyramids,  an edgeedge with one O(1)LiMn4 trigonal bipyramid, and edges with two equivalent F(3)Li3Mn2 trigonal bipyramids. In the second F site, F(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted FLiMn3 tetrahedra that share  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(7)Li4Mn square pyramid, corners with two equivalent F(1)Li3Mn2 square pyramids, corners with two equivalent F(8)Li4Mn square pyramids, corners with two equivalent F(2)LiMn3 tetrahedra, corners with four equivalent O(1)LiMn4 trigonal bipyramids, corners with four equivalent F(5)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(1)LiMn4 trigonal bipyramid, and  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid. In the third F site, F(3) is bonded to one Li(4), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with two equivalent F(4)Li3Mn2 square pyramids, corners with two equivalent F(8)Li4Mn square pyramids, corners with four equivalent F(7)Li4Mn square pyramids, corners with four equivalent F(6)Li2Mn2 tetrahedra,  a cornercorner with one O(1)LiMn4 trigonal bipyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(7)Li4Mn square pyramid, edges with two equivalent F(1)Li3Mn2 square pyramids,  an edgeedge with one F(6)Li2Mn2 tetrahedra, and edges with two equivalent F(3)Li3Mn2 trigonal bipyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(3), and two equivalent Mn(1) atoms to form distorted FLi3Mn2 square pyramids that share corners with two equivalent F(8)Li4Mn square pyramids,  a cornercorner with one F(2)LiMn3 tetrahedra, corners with four equivalent F(6)Li2Mn2 tetrahedra, corners with two equivalent F(3)Li3Mn2 trigonal bipyramids, edges with two equivalent F(4)Li3Mn2 square pyramids, edges with three equivalent F(8)Li4Mn square pyramids,  an edgeedge with one F(6)Li2Mn2 tetrahedra,  an edgeedge with one F(3)Li3Mn2 trigonal bipyramid, and edges with two equivalent F(5)Li3Mn2 trigonal bipyramids. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(1), and two equivalent Mn(3) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with four equivalent F(8)Li4Mn square pyramids,  a cornercorner with one F(6)Li2Mn2 tetrahedra, corners with four equivalent F(2)LiMn3 tetrahedra, corners with two equivalent O(1)LiMn4 trigonal bipyramids,  an edgeedge with one F(8)Li4Mn square pyramid, edges with two equivalent F(4)Li3Mn2 square pyramids,  an edgeedge with one F(2)LiMn3 tetrahedra,  an edgeedge with one O(1)LiMn4 trigonal bipyramid, and edges with two equivalent F(5)Li3Mn2 trigonal bipyramids. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share  a cornercorner with one F(1)Li3Mn2 square pyramid, corners with two equivalent F(7)Li4Mn square pyramids, corners with four equivalent F(4)Li3Mn2 square pyramids, corners with two equivalent F(6)Li2Mn2 tetrahedra,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid, corners with four equivalent F(3)Li3Mn2 trigonal bipyramids,  an edgeedge with one F(4)Li3Mn2 square pyramid, edges with two equivalent F(8)Li4Mn square pyramids, and  an edgeedge with one F(3)Li3Mn2 trigonal bipyramid. In the seventh F site, F(7) is bonded to two equivalent Li(2), two equivalent Li(4), and one Mn(2) atom to form FLi4Mn square pyramids that share corners with two equivalent F(1)Li3Mn2 square pyramids,  a cornercorner with one F(2)LiMn3 tetrahedra, corners with two equivalent F(6)Li2Mn2 tetrahedra, corners with four equivalent F(3)Li3Mn2 trigonal bipyramids, edges with two equivalent F(7)Li4Mn square pyramids, edges with three equivalent F(1)Li3Mn2 square pyramids,  an edgeedge with one F(3)Li3Mn2 trigonal bipyramid, and edges with two equivalent O(1)LiMn4 trigonal bipyramids. In the eighth F site, F(8) is bonded to two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form distorted FLi4Mn square pyramids that share corners with two equivalent F(4)Li3Mn2 square pyramids, corners with two equivalent F(2)LiMn3 tetrahedra, corners with two equivalent F(3)Li3Mn2 trigonal bipyramids, corners with four equivalent F(5)Li3Mn2 trigonal bipyramids, edges with two equivalent F(8)Li4Mn square pyramids, edges with three equivalent F(4)Li3Mn2 square pyramids, edges with two equivalent F(6)Li2Mn2 tetrahedra, and  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.173
_cell_length_c   11.668
_cell_angle_alpha   78.372
_cell_angle_beta   78.372
_cell_angle_gamma   33.650
_symmetry_Int_Tables_number   1
_cell_volume   169.108
_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
  Li  Li0  1  0.140  0.140  0.451  1.0
  Li  Li1  1  0.769  0.769  0.874  1.0
  Li  Li2  1  0.862  0.862  0.556  1.0
  Li  Li3  1  0.000  0.000  0.997  1.0
  Mn  Mn4  1  0.557  0.557  0.712  1.0
  Mn  Mn5  1  0.248  0.248  0.119  1.0
  Mn  Mn6  1  0.429  0.429  0.282  1.0
  O  O7  1  0.875  0.875  0.164  1.0
  F  F8  1  0.631  0.631  0.040  1.0
  F  F9  1  0.093  0.093  0.289  1.0
  F  F10  1  0.124  0.124  0.834  1.0
  F  F11  1  0.192  0.192  0.607  1.0
  F  F12  1  0.804  0.804  0.406  1.0
  F  F13  1  0.899  0.899  0.720  1.0
  F  F14  1  0.374  0.374  0.936  1.0
  F  F15  1  0.501  0.501  0.512  1.0
[/CIF]
.