The compound described by Li5NiOF5 is Stannite-like structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1) and three equivalent F(4) atoms to form corner-sharing LiF4 tetrahedra. In the second Li site, Li(2) is bonded to one F(2) and three equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(5)OF3 tetrahedra, and corners with six equivalent Li(2)F4 tetrahedra. In the third Li site, Li(3) is bonded to one F(5) and three equivalent F(1) atoms to form corner-sharing LiF4 tetrahedra. In the fourth Li site, Li(4) is bonded to one F(4) and three equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Ni(1)O3F tetrahedra, and corners with six equivalent Li(4)F4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1) and three equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Ni(1)O3F tetrahedra, and corners with six equivalent Li(5)OF3 tetrahedra. Ni(1) is bonded to three equivalent O(1) and one F(3) atom to form NiO3F tetrahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(5)OF3 tetrahedra, and corners with six equivalent Ni(1)O3F tetrahedra. O(1) is bonded to one Li(5) and three equivalent Ni(1) atoms to form OLiNi3 tetrahedra that share corners with three equivalent F(3)Li3Ni tetrahedra, corners with three equivalent F(2)Li4 tetrahedra, and corners with six equivalent O(1)LiNi3 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Li(3) atoms to form corner-sharing FLi4 tetrahedra. In the second F site, F(2) is bonded to one Li(2) and three equivalent Li(5) atoms to form FLi4 tetrahedra that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with three equivalent F(5)Li4 tetrahedra, and corners with six equivalent F(2)Li4 tetrahedra. In the third F site, F(3) is bonded to three equivalent Li(4) and one Ni(1) atom to form FLi3Ni tetrahedra that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with three equivalent F(4)Li4 tetrahedra, and corners with six equivalent F(3)Li3Ni tetrahedra. In the fourth F site, F(4) is bonded to one Li(4) and three equivalent Li(1) atoms to form FLi4 tetrahedra that share corners with three equivalent F(3)Li3Ni tetrahedra, corners with three equivalent F(1)Li4 tetrahedra, and corners with six equivalent F(4)Li4 tetrahedra. In the fifth F site, F(5) is bonded to one Li(3) and three equivalent Li(2) atoms to form corner-sharing FLi4 tetrahedra. is represented by the CIF card [CIF]
data_Li5NiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.171
_cell_length_b   3.172
_cell_length_c   15.239
_cell_angle_alpha   89.978
_cell_angle_beta   89.952
_cell_angle_gamma   60.110
_symmetry_Int_Tables_number   1
_cell_volume   132.901
_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  0.333  0.333  0.538  1.0
  F  F1  1  0.333  0.333  0.214  1.0
  F  F2  1  0.332  0.333  0.860  1.0
  F  F3  1  0.666  0.667  0.699  1.0
  F  F4  1  0.666  0.667  0.376  1.0
  Li  Li5  1  0.333  0.333  0.662  1.0
  Li  Li6  1  0.333  0.333  0.338  1.0
  Li  Li7  1  0.667  0.667  0.500  1.0
  Li  Li8  1  0.665  0.666  0.823  1.0
  Li  Li9  1  0.667  0.667  0.175  1.0
  Ni  Ni10  1  0.337  0.335  0.009  1.0
  O  O11  1  0.668  0.667  0.044  1.0
[/CIF]
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The compound described by Li5NiOF5 is Stannite-like structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1) and three equivalent F(4) atoms to form corner-sharing LiF4 tetrahedra. In the second Li site, Li(2) is bonded to one F(2) and three equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(5)OF3 tetrahedra, and corners with six equivalent Li(2)F4 tetrahedra. In the third Li site, Li(3) is bonded to one F(5) and three equivalent F(1) atoms to form corner-sharing LiF4 tetrahedra. In the fourth Li site, Li(4) is bonded to one F(4) and three equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Ni(1)O3F tetrahedra, and corners with six equivalent Li(4)F4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1) and three equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Ni(1)O3F tetrahedra, and corners with six equivalent Li(5)OF3 tetrahedra. Ni(1) is bonded to three equivalent O(1) and one F(3) atom to form NiO3F tetrahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(5)OF3 tetrahedra, and corners with six equivalent Ni(1)O3F tetrahedra. O(1) is bonded to one Li(5) and three equivalent Ni(1) atoms to form OLiNi3 tetrahedra that share corners with three equivalent F(3)Li3Ni tetrahedra, corners with three equivalent F(2)Li4 tetrahedra, and corners with six equivalent O(1)LiNi3 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Li(3) atoms to form corner-sharing FLi4 tetrahedra. In the second F site, F(2) is bonded to one Li(2) and three equivalent Li(5) atoms to form FLi4 tetrahedra that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with three equivalent F(5)Li4 tetrahedra, and corners with six equivalent F(2)Li4 tetrahedra. In the third F site, F(3) is bonded to three equivalent Li(4) and one Ni(1) atom to form FLi3Ni tetrahedra that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with three equivalent F(4)Li4 tetrahedra, and corners with six equivalent F(3)Li3Ni tetrahedra. In the fourth F site, F(4) is bonded to one Li(4) and three equivalent Li(1) atoms to form FLi4 tetrahedra that share corners with three equivalent F(3)Li3Ni tetrahedra, corners with three equivalent F(1)Li4 tetrahedra, and corners with six equivalent F(4)Li4 tetrahedra. In the fifth F site, F(5) is bonded to one Li(3) and three equivalent Li(2) atoms to form corner-sharing FLi4 tetrahedra. is represented by the CIF card [CIF]
data_Li5NiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.171
_cell_length_b   3.172
_cell_length_c   15.239
_cell_angle_alpha   89.978
_cell_angle_beta   89.952
_cell_angle_gamma   60.110
_symmetry_Int_Tables_number   1
_cell_volume   132.901
_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  0.333  0.333  0.538  1.0
  F  F1  1  0.333  0.333  0.214  1.0
  F  F2  1  0.332  0.333  0.860  1.0
  F  F3  1  0.666  0.667  0.699  1.0
  F  F4  1  0.666  0.667  0.376  1.0
  Li  Li5  1  0.333  0.333  0.662  1.0
  Li  Li6  1  0.333  0.333  0.338  1.0
  Li  Li7  1  0.667  0.667  0.500  1.0
  Li  Li8  1  0.665  0.666  0.823  1.0
  Li  Li9  1  0.667  0.667  0.175  1.0
  Ni  Ni10  1  0.337  0.335  0.009  1.0
  O  O11  1  0.668  0.667  0.044  1.0
[/CIF]
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