The material structure described by Li3MnOF4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(4), and two equivalent F(3) atoms to form LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(2)OF4 trigonal bipyramid, corners with two equivalent Li(1)OF4 trigonal bipyramids, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(2)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-56°. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(1)OF4 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-65°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(3), and two equivalent F(4) atoms. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Li(1)OF4 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids, edges with two equivalent Li(1)OF4 trigonal bipyramids, and edges with two equivalent Li(2)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with two equivalent F(3)Li4Mn square pyramids, corners with two equivalent F(1)Li4Mn trigonal bipyramids, corners with four equivalent F(4)Li3Mn trigonal pyramids, and edges with two equivalent F(3)Li4Mn square pyramids. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Mn(1) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(1) atom to form distorted FLi4Mn square pyramids that share corners with two equivalent F(3)Li4Mn square pyramids, corners with two equivalent F(1)Li4Mn trigonal bipyramids,  a cornercorner with one F(4)Li3Mn trigonal pyramid, edges with two equivalent F(1)Li4Mn trigonal bipyramids, and edges with two equivalent F(4)Li3Mn trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(3), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share  a cornercorner with one F(3)Li4Mn square pyramid, corners with four equivalent F(1)Li4Mn trigonal bipyramids, corners with two equivalent F(4)Li3Mn trigonal pyramids, and edges with two equivalent F(3)Li4Mn square pyramids. is represented by the CIF card [CIF]
data_Li3MnOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.760
_cell_length_b   5.271
_cell_length_c   5.515
_cell_angle_alpha   89.170
_cell_angle_beta   70.075
_cell_angle_gamma   69.108
_symmetry_Int_Tables_number   1
_cell_volume   95.281
_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  0.886  0.837  0.392  1.0
  F  F1  1  0.696  0.354  0.254  1.0
  F  F2  1  0.293  0.667  0.747  1.0
  F  F3  1  0.035  0.239  0.692  1.0
  Li  Li4  1  0.821  0.638  0.721  1.0
  Li  Li5  1  0.462  0.741  0.335  1.0
  Li  Li6  1  0.597  0.216  0.590  1.0
  Mn  Mn7  1  0.985  0.015  0.015  1.0
  O  O8  1  0.515  0.961  0.009  1.0
[/CIF]
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The material structure described by Li3MnOF4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(4), and two equivalent F(3) atoms to form LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(2)OF4 trigonal bipyramid, corners with two equivalent Li(1)OF4 trigonal bipyramids, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(2)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-56°. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(1)OF4 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-65°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(3), and two equivalent F(4) atoms. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Li(1)OF4 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids, edges with two equivalent Li(1)OF4 trigonal bipyramids, and edges with two equivalent Li(2)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with two equivalent F(3)Li4Mn square pyramids, corners with two equivalent F(1)Li4Mn trigonal bipyramids, corners with four equivalent F(4)Li3Mn trigonal pyramids, and edges with two equivalent F(3)Li4Mn square pyramids. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Mn(1) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(1) atom to form distorted FLi4Mn square pyramids that share corners with two equivalent F(3)Li4Mn square pyramids, corners with two equivalent F(1)Li4Mn trigonal bipyramids,  a cornercorner with one F(4)Li3Mn trigonal pyramid, edges with two equivalent F(1)Li4Mn trigonal bipyramids, and edges with two equivalent F(4)Li3Mn trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(3), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share  a cornercorner with one F(3)Li4Mn square pyramid, corners with four equivalent F(1)Li4Mn trigonal bipyramids, corners with two equivalent F(4)Li3Mn trigonal pyramids, and edges with two equivalent F(3)Li4Mn square pyramids. is represented by the CIF card [CIF]
data_Li3MnOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.760
_cell_length_b   5.271
_cell_length_c   5.515
_cell_angle_alpha   89.170
_cell_angle_beta   70.075
_cell_angle_gamma   69.108
_symmetry_Int_Tables_number   1
_cell_volume   95.281
_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  0.886  0.837  0.392  1.0
  F  F1  1  0.696  0.354  0.254  1.0
  F  F2  1  0.293  0.667  0.747  1.0
  F  F3  1  0.035  0.239  0.692  1.0
  Li  Li4  1  0.821  0.638  0.721  1.0
  Li  Li5  1  0.462  0.741  0.335  1.0
  Li  Li6  1  0.597  0.216  0.590  1.0
  Mn  Mn7  1  0.985  0.015  0.015  1.0
  O  O8  1  0.515  0.961  0.009  1.0
[/CIF]
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