The compound described by Li5MnO3F is pyrite-derived structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with four equivalent Mn(1)O3F tetrahedra. Mn(1) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form MnO3F tetrahedra that share corners with four equivalent Li(3)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li5Mn octahedra, corners with four equivalent F(1)Li3Mn tetrahedra, and edges with two equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. F(1) is bonded to one Li(3), two equivalent Li(2), and one Mn(1) atom to form distorted FLi3Mn tetrahedra that share corners with eight equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 57-75°. is represented by the CIF card [CIF]
data_Li5MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.355
_cell_length_b   7.035
_cell_length_c   9.510
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.142
_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  0.001  0.925  0.383  1.0
  Li  Li1  1  0.507  0.960  0.376  1.0
  Li  Li2  1  0.993  0.960  0.876  1.0
  Li  Li3  1  0.499  0.925  0.883  1.0
  Li  Li4  1  0.244  0.750  0.107  1.0
  Li  Li5  1  0.256  0.750  0.607  1.0
  Li  Li6  1  0.001  0.575  0.383  1.0
  Li  Li7  1  0.507  0.540  0.376  1.0
  Li  Li8  1  0.993  0.540  0.876  1.0
  Li  Li9  1  0.499  0.575  0.883  1.0
  Li  Li10  1  0.007  0.460  0.124  1.0
  Li  Li11  1  0.999  0.425  0.617  1.0
  Li  Li12  1  0.501  0.425  0.117  1.0
  Li  Li13  1  0.493  0.460  0.624  1.0
  Li  Li14  1  0.744  0.250  0.393  1.0
  Li  Li15  1  0.756  0.250  0.893  1.0
  Li  Li16  1  0.999  0.075  0.617  1.0
  Li  Li17  1  0.007  0.040  0.124  1.0
  Li  Li18  1  0.493  0.040  0.624  1.0
  Li  Li19  1  0.501  0.075  0.117  1.0
  Mn  Mn20  1  0.756  0.750  0.097  1.0
  Mn  Mn21  1  0.744  0.750  0.597  1.0
  Mn  Mn22  1  0.256  0.250  0.403  1.0
  Mn  Mn23  1  0.244  0.250  0.903  1.0
  O  O24  1  0.746  0.005  0.999  1.0
  O  O25  1  0.754  0.005  0.499  1.0
  O  O26  1  0.001  0.750  0.229  1.0
  O  O27  1  0.499  0.750  0.729  1.0
  O  O28  1  0.746  0.495  0.999  1.0
  O  O29  1  0.754  0.495  0.499  1.0
  O  O30  1  0.254  0.505  0.001  1.0
  O  O31  1  0.246  0.505  0.501  1.0
  O  O32  1  0.999  0.250  0.771  1.0
  O  O33  1  0.501  0.250  0.271  1.0
  O  O34  1  0.246  0.995  0.501  1.0
  O  O35  1  0.254  0.995  0.001  1.0
  F  F36  1  0.010  0.750  0.742  1.0
  F  F37  1  0.490  0.750  0.242  1.0
  F  F38  1  0.990  0.250  0.258  1.0
  F  F39  1  0.510  0.250  0.758  1.0
[/CIF]
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The compound described by Li5MnO3F is pyrite-derived structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with four equivalent Mn(1)O3F tetrahedra. Mn(1) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form MnO3F tetrahedra that share corners with four equivalent Li(3)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li5Mn octahedra, corners with four equivalent F(1)Li3Mn tetrahedra, and edges with two equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. F(1) is bonded to one Li(3), two equivalent Li(2), and one Mn(1) atom to form distorted FLi3Mn tetrahedra that share corners with eight equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 57-75°. is represented by the CIF card [CIF]
data_Li5MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.355
_cell_length_b   7.035
_cell_length_c   9.510
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.142
_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  0.001  0.925  0.383  1.0
  Li  Li1  1  0.507  0.960  0.376  1.0
  Li  Li2  1  0.993  0.960  0.876  1.0
  Li  Li3  1  0.499  0.925  0.883  1.0
  Li  Li4  1  0.244  0.750  0.107  1.0
  Li  Li5  1  0.256  0.750  0.607  1.0
  Li  Li6  1  0.001  0.575  0.383  1.0
  Li  Li7  1  0.507  0.540  0.376  1.0
  Li  Li8  1  0.993  0.540  0.876  1.0
  Li  Li9  1  0.499  0.575  0.883  1.0
  Li  Li10  1  0.007  0.460  0.124  1.0
  Li  Li11  1  0.999  0.425  0.617  1.0
  Li  Li12  1  0.501  0.425  0.117  1.0
  Li  Li13  1  0.493  0.460  0.624  1.0
  Li  Li14  1  0.744  0.250  0.393  1.0
  Li  Li15  1  0.756  0.250  0.893  1.0
  Li  Li16  1  0.999  0.075  0.617  1.0
  Li  Li17  1  0.007  0.040  0.124  1.0
  Li  Li18  1  0.493  0.040  0.624  1.0
  Li  Li19  1  0.501  0.075  0.117  1.0
  Mn  Mn20  1  0.756  0.750  0.097  1.0
  Mn  Mn21  1  0.744  0.750  0.597  1.0
  Mn  Mn22  1  0.256  0.250  0.403  1.0
  Mn  Mn23  1  0.244  0.250  0.903  1.0
  O  O24  1  0.746  0.005  0.999  1.0
  O  O25  1  0.754  0.005  0.499  1.0
  O  O26  1  0.001  0.750  0.229  1.0
  O  O27  1  0.499  0.750  0.729  1.0
  O  O28  1  0.746  0.495  0.999  1.0
  O  O29  1  0.754  0.495  0.499  1.0
  O  O30  1  0.254  0.505  0.001  1.0
  O  O31  1  0.246  0.505  0.501  1.0
  O  O32  1  0.999  0.250  0.771  1.0
  O  O33  1  0.501  0.250  0.271  1.0
  O  O34  1  0.246  0.995  0.501  1.0
  O  O35  1  0.254  0.995  0.001  1.0
  F  F36  1  0.010  0.750  0.742  1.0
  F  F37  1  0.490  0.750  0.242  1.0
  F  F38  1  0.990  0.250  0.258  1.0
  F  F39  1  0.510  0.250  0.758  1.0
[/CIF]
.