The crystal structure described by Li5NiOF5 is Stannite-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1,3) is bonded to one F(1,2,3,4); one F(13); one F(14); and one F(15,16) atom to form corner-sharing LiF4 tetrahedra. In the second Li site, Li(2) is bonded to one F(1,2,3,4); one F(13); one F(14); and one F(15,16) atom to form corner-sharing LiF4 tetrahedra. In the third Li site, Li(4) is bonded to one F(1,2,3,4); one F(13); and two equivalent F(15,16) atoms to form corner-sharing LiF4 tetrahedra. In the fourth Li site, Li(5,6) is bonded to one F(17), one F(18), one F(20), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(5,6)F4 tetrahedra; corners with two equivalent Li(7)F4 tetrahedra; corners with two equivalent Li(8)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; and corners with three equivalent Li(9,10,11,12)F4 tetrahedra. In the fifth Li site, Li(7) is bonded to one F(18), one F(19), one F(20), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(17,18)OF3 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(8)F4 tetrahedra; corners with three equivalent Li(9,10,11,12)F4 tetrahedra; and corners with four equivalent Li(5,6)F4 tetrahedra. In the sixth Li site, Li(8) is bonded to one F(17), one F(19), one F(20), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(17,18)OF3 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(7)F4 tetrahedra; corners with three equivalent Li(9,10,11,12)F4 tetrahedra; and corners with four equivalent Li(5,6)F4 tetrahedra. In the seventh Li site, Li(9,10,11,12) is bonded to one F(17) and three equivalent F(1,2,3,4) atoms to form corner-sharing LiF4 tetrahedra. In the eighth Li site, Li(13) is bonded to one F(10), one F(12), one F(13), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(1,3)F4 tetrahedra;  a cornercorner with one Li(2)F4 tetrahedra;  a cornercorner with one Li(4)F4 tetrahedra;  a cornercorner with one Ni(1)O3F tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra;  a cornercorner with one Ni(3,4)O3F tetrahedra; and corners with six equivalent Li(14,15,16)F4 tetrahedra. In the ninth Li site, Li(14,15,16) is bonded to one F(10), one F(11), one F(14), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(2)F4 tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra; corners with two equivalent Li(1,3)F4 tetrahedra; corners with two equivalent Li(13)F4 tetrahedra; corners with two equivalent Ni(3,4)O3F tetrahedra; and corners with four equivalent Li(14,15,16)F4 tetrahedra. In the tenth Li site, Li(17,18) is bonded to one O(1), one F(5), one F(6), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(8)F4 tetrahedra;  a cornercorner with one Ni(1)O3F tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra;  a cornercorner with one Ni(3,4)O3F tetrahedra; corners with two equivalent Li(5,6)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; corners with two equivalent Li(19)OF3 tetrahedra; and corners with two equivalent Li(20)OF3 tetrahedra. In the eleventh Li site, Li(19) is bonded to one O(3), one F(6), one F(7), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(5,6)F4 tetrahedra;  a cornercorner with one Li(7)F4 tetrahedra;  a cornercorner with one Li(8)F4 tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra; corners with two equivalent Li(20)OF3 tetrahedra; corners with two equivalent Ni(3,4)O3F tetrahedra; and corners with four equivalent Li(17,18)OF3 tetrahedra. In the twelfth Li site, Li(20) is bonded to one O(4), one F(5), one F(7), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(5,6)F4 tetrahedra;  a cornercorner with one Li(7)F4 tetrahedra;  a cornercorner with one Li(8)F4 tetrahedra;  a cornercorner with one Ni(1)O3F tetrahedra; corners with two equivalent Li(19)OF3 tetrahedra; corners with two equivalent Ni(3,4)O3F tetrahedra; and corners with four equivalent Li(17,18)OF3 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), and one F(12) atom to form NiO3F tetrahedra that share  a cornercorner with one Li(13)F4 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(14,15,16)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; corners with two equivalent Ni(2)O3F tetrahedra; and corners with four equivalent Ni(3,4)O3F tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), and one F(9) atom to form NiO3F tetrahedra that share  a cornercorner with one Li(13)F4 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra; corners with two equivalent Li(14,15,16)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; corners with two equivalent Ni(1)O3F tetrahedra; and corners with four equivalent Ni(3,4)O3F tetrahedra. In the third Ni site, Ni(3,4) is bonded to one O(2), one O(3), one O(4), and one F(10) atom to form NiO3F tetrahedra that share  a cornercorner with one Li(13)F4 tetrahedra;  a cornercorner with one Li(17,18)OF3 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(14,15,16)F4 tetrahedra; corners with two equivalent Ni(1)O3F tetrahedra; corners with two equivalent Ni(2)O3F tetrahedra; and corners with two equivalent Ni(3,4)O3F tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(17,18); one Ni(1); one Ni(2); and one Ni(3,4) atom to form OLiNi3 tetrahedra that share  a cornercorner with one F(11)Li3Ni tetrahedra,  a cornercorner with one F(12)Li3Ni tetrahedra,  a cornercorner with one F(9)Li3Ni tetrahedra,  a cornercorner with one F(5)Li4 tetrahedra,  a cornercorner with one F(6)Li4 tetrahedra,  a cornercorner with one F(8)Li4 tetrahedra, corners with two equivalent O(2)LiNi3 tetrahedra, corners with two equivalent O(3)LiNi3 tetrahedra, and corners with two equivalent O(4)LiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(17,18); one Ni(1); one Ni(2); and one Ni(3,4) atom to form OLiNi3 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra,  a cornercorner with one F(12)Li3Ni tetrahedra,  a cornercorner with one F(9)Li3Ni tetrahedra,  a cornercorner with one F(5)Li4 tetrahedra,  a cornercorner with one F(6)Li4 tetrahedra,  a cornercorner with one F(7)Li4 tetrahedra, corners with two equivalent O(1)LiNi3 tetrahedra, corners with two equivalent O(3)LiNi3 tetrahedra, and corners with two equivalent O(4)LiNi3 tetrahedra. In the third O site, O(3) is bonded to one Li(19); one Ni(2); and two equivalent Ni(3,4) atoms to form OLiNi3 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra,  a cornercorner with one F(11)Li3Ni tetrahedra,  a cornercorner with one F(9)Li3Ni tetrahedra,  a cornercorner with one F(6)Li4 tetrahedra,  a cornercorner with one F(7)Li4 tetrahedra,  a cornercorner with one F(8)Li4 tetrahedra, corners with two equivalent O(1)LiNi3 tetrahedra, corners with two equivalent O(2)LiNi3 tetrahedra, and corners with two equivalent O(4)LiNi3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(20); one Ni(1); and two equivalent Ni(3,4) atoms to form OLiNi3 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra,  a cornercorner with one F(11)Li3Ni tetrahedra,  a cornercorner with one F(12)Li3Ni tetrahedra,  a cornercorner with one F(5)Li4 tetrahedra,  a cornercorner with one F(7)Li4 tetrahedra,  a cornercorner with one F(8)Li4 tetrahedra, corners with two equivalent O(1)LiNi3 tetrahedra, corners with two equivalent O(2)LiNi3 tetrahedra, and corners with two equivalent O(3)LiNi3 tetrahedra. There are sixteen inequivalent F sites. In the first F site, F(1,2,3,4) is bonded to one Li(1,3) and three equivalent Li(9,10,11,12) atoms to form corner-sharing FLi4 tetrahedra. In the second F site, F(5) is bonded to one Li(20); one Li(5,6); and two equivalent Li(17,18) atoms to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra,  a cornercorner with one O(2)LiNi3 tetrahedra,  a cornercorner with one O(4)LiNi3 tetrahedra,  a cornercorner with one F(17)Li4 tetrahedra,  a cornercorner with one F(18)Li4 tetrahedra,  a cornercorner with one F(20)Li4 tetrahedra, corners with two equivalent F(6)Li4 tetrahedra, corners with two equivalent F(7)Li4 tetrahedra, and corners with two equivalent F(8)Li4 tetrahedra. In the third F site, F(6) is bonded to one Li(19); one Li(5,6); and two equivalent Li(17,18) atoms to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra,  a cornercorner with one O(2)LiNi3 tetrahedra,  a cornercorner with one O(3)LiNi3 tetrahedra,  a cornercorner with one F(17)Li4 tetrahedra,  a cornercorner with one F(18)Li4 tetrahedra,  a cornercorner with one F(19)Li4 tetrahedra, corners with two equivalent F(5)Li4 tetrahedra, corners with two equivalent F(7)Li4 tetrahedra, and corners with two equivalent F(8)Li4 tetrahedra. In the fourth F site, F(7) is bonded to one Li(17,18); one Li(19); one Li(20); and one Li(7) atom to form FLi4 tetrahedra that share  a cornercorner with one O(2)LiNi3 tetrahedra,  a cornercorner with one O(3)LiNi3 tetrahedra,  a cornercorner with one O(4)LiNi3 tetrahedra,  a cornercorner with one F(18)Li4 tetrahedra,  a cornercorner with one F(19)Li4 tetrahedra,  a cornercorner with one F(20)Li4 tetrahedra, corners with two equivalent F(5)Li4 tetrahedra, corners with two equivalent F(6)Li4 tetrahedra, and corners with two equivalent F(8)Li4 tetrahedra. In the fifth F site, F(8) is bonded to one Li(17,18); one Li(19); one Li(20); and one Li(8) atom to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra,  a cornercorner with one O(3)LiNi3 tetrahedra,  a cornercorner with one O(4)LiNi3 tetrahedra,  a cornercorner with one F(17)Li4 tetrahedra,  a cornercorner with one F(19)Li4 tetrahedra,  a cornercorner with one F(20)Li4 tetrahedra, corners with two equivalent F(5)Li4 tetrahedra, corners with two equivalent F(6)Li4 tetrahedra, and corners with two equivalent F(7)Li4 tetrahedra. In the sixth F site, F(9) is bonded to one Li(13); two equivalent Li(14,15,16); and one Ni(2) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra;  a cornercorner with one O(2)LiNi3 tetrahedra;  a cornercorner with one O(3)LiNi3 tetrahedra;  a cornercorner with one F(13)Li4 tetrahedra;  a cornercorner with one F(14)Li4 tetrahedra;  a cornercorner with one F(15,16)Li4 tetrahedra; corners with two equivalent F(10)Li3Ni tetrahedra; corners with two equivalent F(11)Li3Ni tetrahedra; and corners with two equivalent F(12)Li3Ni tetrahedra. In the seventh F site, F(10) is bonded to one Li(13); two equivalent Li(14,15,16); and one Ni(3,4) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(2)LiNi3 tetrahedra;  a cornercorner with one O(3)LiNi3 tetrahedra;  a cornercorner with one O(4)LiNi3 tetrahedra;  a cornercorner with one F(13)Li4 tetrahedra;  a cornercorner with one F(14)Li4 tetrahedra;  a cornercorner with one F(15,16)Li4 tetrahedra; corners with two equivalent F(11)Li3Ni tetrahedra; corners with two equivalent F(12)Li3Ni tetrahedra; and corners with two equivalent F(9)Li3Ni tetrahedra. In the eighth F site, F(11) is bonded to three equivalent Li(14,15,16) and one Ni(3,4) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra;  a cornercorner with one O(3)LiNi3 tetrahedra;  a cornercorner with one O(4)LiNi3 tetrahedra;  a cornercorner with one F(14)Li4 tetrahedra; corners with two equivalent F(10)Li3Ni tetrahedra; corners with two equivalent F(12)Li3Ni tetrahedra; corners with two equivalent F(9)Li3Ni tetrahedra; and corners with two equivalent F(15,16)Li4 tetrahedra. In the ninth F site, F(12) is bonded to one Li(13); two equivalent Li(14,15,16); and one Ni(1) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra;  a cornercorner with one O(2)LiNi3 tetrahedra;  a cornercorner with one O(4)LiNi3 tetrahedra;  a cornercorner with one F(13)Li4 tetrahedra; corners with two equivalent F(10)Li3Ni tetrahedra; corners with two equivalent F(11)Li3Ni tetrahedra; corners with two equivalent F(9)Li3Ni tetrahedra; and corners with two equivalent F(15,16)Li4 tetrahedra. In the tenth F site, F(13) is bonded to one Li(1,3); one Li(13); one Li(2); and one Li(4) atom to form FLi4 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra;  a cornercorner with one F(12)Li3Ni tetrahedra;  a cornercorner with one F(9)Li3Ni tetrahedra; corners with two equivalent F(14)Li4 tetrahedra; corners with three equivalent F(1,2,3,4)Li4 tetrahedra; and corners with four equivalent F(15,16)Li4 tetrahedra. In the eleventh F site, F(14) is bonded to one Li(14,15,16); one Li(2); and two equivalent Li(1,3) atoms to form FLi4 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra;  a cornercorner with one F(11)Li3Ni tetrahedra;  a cornercorner with one F(9)Li3Ni tetrahedra; corners with two equivalent F(13)Li4 tetrahedra; corners with three equivalent F(1,2,3,4)Li4 tetrahedra; and corners with four equivalent F(15,16)Li4 tetrahedra. In the twelfth F site, F(15,16) is bonded to one Li(1,3); one Li(14,15,16); one Li(2); and one Li(4) atom to form FLi4 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra;  a cornercorner with one F(11)Li3Ni tetrahedra;  a cornercorner with one F(12)Li3Ni tetrahedra; corners with two equivalent F(13)Li4 tetrahedra; corners with two equivalent F(14)Li4 tetrahedra; corners with two equivalent F(15,16)Li4 tetrahedra; and corners with three equivalent F(1,2,3,4)Li4 tetrahedra. In the thirteenth F site, F(17) is bonded to one Li(8); one Li(9,10,11,12); and two equivalent Li(5,6) atoms to form corner-sharing FLi4 tetrahedra. In the fourteenth F site, F(18) is bonded to one Li(7); one Li(9,10,11,12); and two equivalent Li(5,6) atoms to form corner-sharing FLi4 tetrahedra. In the fifteenth F site, F(19) is bonded to one Li(5,6); one Li(7); one Li(8); and one Li(9,10,11,12) atom to form corner-sharing FLi4 tetrahedra. In the sixteenth F site, F(20) is bonded to one Li(5,6); one Li(7); one Li(8); and one Li(9,10,11,12) atom to form corner-sharing FLi4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.170
_cell_length_b   3.172
_cell_length_c   15.253
_cell_angle_alpha   89.948
_cell_angle_beta   90.008
_cell_angle_gamma   60.018
_symmetry_Int_Tables_number   1
_cell_volume   132.861
_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  0.667  0.667  0.462  1.0
  F  F1  1  0.667  0.667  0.786  1.0
  F  F2  1  0.666  0.668  0.140  1.0
  F  F3  1  0.333  0.333  0.301  1.0
  F  F4  1  0.333  0.333  0.624  1.0
  Li  Li5  1  0.667  0.667  0.338  1.0
  Li  Li6  1  0.666  0.667  0.662  1.0
  Li  Li7  1  0.334  0.333  0.500  1.0
  Li  Li8  1  0.332  0.334  0.177  1.0
  Li  Li9  1  0.334  0.333  0.825  1.0
  Ni  Ni10  1  0.668  0.664  0.992  1.0
  O  O11  1  0.334  0.332  0.956  1.0
[/CIF]
.
The crystal structure described by Li5NiOF5 is Stannite-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1,3) is bonded to one F(1,2,3,4); one F(13); one F(14); and one F(15,16) atom to form corner-sharing LiF4 tetrahedra. In the second Li site, Li(2) is bonded to one F(1,2,3,4); one F(13); one F(14); and one F(15,16) atom to form corner-sharing LiF4 tetrahedra. In the third Li site, Li(4) is bonded to one F(1,2,3,4); one F(13); and two equivalent F(15,16) atoms to form corner-sharing LiF4 tetrahedra. In the fourth Li site, Li(5,6) is bonded to one F(17), one F(18), one F(20), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(5,6)F4 tetrahedra; corners with two equivalent Li(7)F4 tetrahedra; corners with two equivalent Li(8)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; and corners with three equivalent Li(9,10,11,12)F4 tetrahedra. In the fifth Li site, Li(7) is bonded to one F(18), one F(19), one F(20), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(17,18)OF3 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(8)F4 tetrahedra; corners with three equivalent Li(9,10,11,12)F4 tetrahedra; and corners with four equivalent Li(5,6)F4 tetrahedra. In the sixth Li site, Li(8) is bonded to one F(17), one F(19), one F(20), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(17,18)OF3 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(7)F4 tetrahedra; corners with three equivalent Li(9,10,11,12)F4 tetrahedra; and corners with four equivalent Li(5,6)F4 tetrahedra. In the seventh Li site, Li(9,10,11,12) is bonded to one F(17) and three equivalent F(1,2,3,4) atoms to form corner-sharing LiF4 tetrahedra. In the eighth Li site, Li(13) is bonded to one F(10), one F(12), one F(13), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(1,3)F4 tetrahedra;  a cornercorner with one Li(2)F4 tetrahedra;  a cornercorner with one Li(4)F4 tetrahedra;  a cornercorner with one Ni(1)O3F tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra;  a cornercorner with one Ni(3,4)O3F tetrahedra; and corners with six equivalent Li(14,15,16)F4 tetrahedra. In the ninth Li site, Li(14,15,16) is bonded to one F(10), one F(11), one F(14), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(2)F4 tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra; corners with two equivalent Li(1,3)F4 tetrahedra; corners with two equivalent Li(13)F4 tetrahedra; corners with two equivalent Ni(3,4)O3F tetrahedra; and corners with four equivalent Li(14,15,16)F4 tetrahedra. In the tenth Li site, Li(17,18) is bonded to one O(1), one F(5), one F(6), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(8)F4 tetrahedra;  a cornercorner with one Ni(1)O3F tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra;  a cornercorner with one Ni(3,4)O3F tetrahedra; corners with two equivalent Li(5,6)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; corners with two equivalent Li(19)OF3 tetrahedra; and corners with two equivalent Li(20)OF3 tetrahedra. In the eleventh Li site, Li(19) is bonded to one O(3), one F(6), one F(7), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(5,6)F4 tetrahedra;  a cornercorner with one Li(7)F4 tetrahedra;  a cornercorner with one Li(8)F4 tetrahedra;  a cornercorner with one Ni(2)O3F tetrahedra; corners with two equivalent Li(20)OF3 tetrahedra; corners with two equivalent Ni(3,4)O3F tetrahedra; and corners with four equivalent Li(17,18)OF3 tetrahedra. In the twelfth Li site, Li(20) is bonded to one O(4), one F(5), one F(7), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(5,6)F4 tetrahedra;  a cornercorner with one Li(7)F4 tetrahedra;  a cornercorner with one Li(8)F4 tetrahedra;  a cornercorner with one Ni(1)O3F tetrahedra; corners with two equivalent Li(19)OF3 tetrahedra; corners with two equivalent Ni(3,4)O3F tetrahedra; and corners with four equivalent Li(17,18)OF3 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), and one F(12) atom to form NiO3F tetrahedra that share  a cornercorner with one Li(13)F4 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(14,15,16)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; corners with two equivalent Ni(2)O3F tetrahedra; and corners with four equivalent Ni(3,4)O3F tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), and one F(9) atom to form NiO3F tetrahedra that share  a cornercorner with one Li(13)F4 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra; corners with two equivalent Li(14,15,16)F4 tetrahedra; corners with two equivalent Li(17,18)OF3 tetrahedra; corners with two equivalent Ni(1)O3F tetrahedra; and corners with four equivalent Ni(3,4)O3F tetrahedra. In the third Ni site, Ni(3,4) is bonded to one O(2), one O(3), one O(4), and one F(10) atom to form NiO3F tetrahedra that share  a cornercorner with one Li(13)F4 tetrahedra;  a cornercorner with one Li(17,18)OF3 tetrahedra;  a cornercorner with one Li(19)OF3 tetrahedra;  a cornercorner with one Li(20)OF3 tetrahedra; corners with two equivalent Li(14,15,16)F4 tetrahedra; corners with two equivalent Ni(1)O3F tetrahedra; corners with two equivalent Ni(2)O3F tetrahedra; and corners with two equivalent Ni(3,4)O3F tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(17,18); one Ni(1); one Ni(2); and one Ni(3,4) atom to form OLiNi3 tetrahedra that share  a cornercorner with one F(11)Li3Ni tetrahedra,  a cornercorner with one F(12)Li3Ni tetrahedra,  a cornercorner with one F(9)Li3Ni tetrahedra,  a cornercorner with one F(5)Li4 tetrahedra,  a cornercorner with one F(6)Li4 tetrahedra,  a cornercorner with one F(8)Li4 tetrahedra, corners with two equivalent O(2)LiNi3 tetrahedra, corners with two equivalent O(3)LiNi3 tetrahedra, and corners with two equivalent O(4)LiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(17,18); one Ni(1); one Ni(2); and one Ni(3,4) atom to form OLiNi3 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra,  a cornercorner with one F(12)Li3Ni tetrahedra,  a cornercorner with one F(9)Li3Ni tetrahedra,  a cornercorner with one F(5)Li4 tetrahedra,  a cornercorner with one F(6)Li4 tetrahedra,  a cornercorner with one F(7)Li4 tetrahedra, corners with two equivalent O(1)LiNi3 tetrahedra, corners with two equivalent O(3)LiNi3 tetrahedra, and corners with two equivalent O(4)LiNi3 tetrahedra. In the third O site, O(3) is bonded to one Li(19); one Ni(2); and two equivalent Ni(3,4) atoms to form OLiNi3 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra,  a cornercorner with one F(11)Li3Ni tetrahedra,  a cornercorner with one F(9)Li3Ni tetrahedra,  a cornercorner with one F(6)Li4 tetrahedra,  a cornercorner with one F(7)Li4 tetrahedra,  a cornercorner with one F(8)Li4 tetrahedra, corners with two equivalent O(1)LiNi3 tetrahedra, corners with two equivalent O(2)LiNi3 tetrahedra, and corners with two equivalent O(4)LiNi3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(20); one Ni(1); and two equivalent Ni(3,4) atoms to form OLiNi3 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra,  a cornercorner with one F(11)Li3Ni tetrahedra,  a cornercorner with one F(12)Li3Ni tetrahedra,  a cornercorner with one F(5)Li4 tetrahedra,  a cornercorner with one F(7)Li4 tetrahedra,  a cornercorner with one F(8)Li4 tetrahedra, corners with two equivalent O(1)LiNi3 tetrahedra, corners with two equivalent O(2)LiNi3 tetrahedra, and corners with two equivalent O(3)LiNi3 tetrahedra. There are sixteen inequivalent F sites. In the first F site, F(1,2,3,4) is bonded to one Li(1,3) and three equivalent Li(9,10,11,12) atoms to form corner-sharing FLi4 tetrahedra. In the second F site, F(5) is bonded to one Li(20); one Li(5,6); and two equivalent Li(17,18) atoms to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra,  a cornercorner with one O(2)LiNi3 tetrahedra,  a cornercorner with one O(4)LiNi3 tetrahedra,  a cornercorner with one F(17)Li4 tetrahedra,  a cornercorner with one F(18)Li4 tetrahedra,  a cornercorner with one F(20)Li4 tetrahedra, corners with two equivalent F(6)Li4 tetrahedra, corners with two equivalent F(7)Li4 tetrahedra, and corners with two equivalent F(8)Li4 tetrahedra. In the third F site, F(6) is bonded to one Li(19); one Li(5,6); and two equivalent Li(17,18) atoms to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra,  a cornercorner with one O(2)LiNi3 tetrahedra,  a cornercorner with one O(3)LiNi3 tetrahedra,  a cornercorner with one F(17)Li4 tetrahedra,  a cornercorner with one F(18)Li4 tetrahedra,  a cornercorner with one F(19)Li4 tetrahedra, corners with two equivalent F(5)Li4 tetrahedra, corners with two equivalent F(7)Li4 tetrahedra, and corners with two equivalent F(8)Li4 tetrahedra. In the fourth F site, F(7) is bonded to one Li(17,18); one Li(19); one Li(20); and one Li(7) atom to form FLi4 tetrahedra that share  a cornercorner with one O(2)LiNi3 tetrahedra,  a cornercorner with one O(3)LiNi3 tetrahedra,  a cornercorner with one O(4)LiNi3 tetrahedra,  a cornercorner with one F(18)Li4 tetrahedra,  a cornercorner with one F(19)Li4 tetrahedra,  a cornercorner with one F(20)Li4 tetrahedra, corners with two equivalent F(5)Li4 tetrahedra, corners with two equivalent F(6)Li4 tetrahedra, and corners with two equivalent F(8)Li4 tetrahedra. In the fifth F site, F(8) is bonded to one Li(17,18); one Li(19); one Li(20); and one Li(8) atom to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra,  a cornercorner with one O(3)LiNi3 tetrahedra,  a cornercorner with one O(4)LiNi3 tetrahedra,  a cornercorner with one F(17)Li4 tetrahedra,  a cornercorner with one F(19)Li4 tetrahedra,  a cornercorner with one F(20)Li4 tetrahedra, corners with two equivalent F(5)Li4 tetrahedra, corners with two equivalent F(6)Li4 tetrahedra, and corners with two equivalent F(7)Li4 tetrahedra. In the sixth F site, F(9) is bonded to one Li(13); two equivalent Li(14,15,16); and one Ni(2) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra;  a cornercorner with one O(2)LiNi3 tetrahedra;  a cornercorner with one O(3)LiNi3 tetrahedra;  a cornercorner with one F(13)Li4 tetrahedra;  a cornercorner with one F(14)Li4 tetrahedra;  a cornercorner with one F(15,16)Li4 tetrahedra; corners with two equivalent F(10)Li3Ni tetrahedra; corners with two equivalent F(11)Li3Ni tetrahedra; and corners with two equivalent F(12)Li3Ni tetrahedra. In the seventh F site, F(10) is bonded to one Li(13); two equivalent Li(14,15,16); and one Ni(3,4) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(2)LiNi3 tetrahedra;  a cornercorner with one O(3)LiNi3 tetrahedra;  a cornercorner with one O(4)LiNi3 tetrahedra;  a cornercorner with one F(13)Li4 tetrahedra;  a cornercorner with one F(14)Li4 tetrahedra;  a cornercorner with one F(15,16)Li4 tetrahedra; corners with two equivalent F(11)Li3Ni tetrahedra; corners with two equivalent F(12)Li3Ni tetrahedra; and corners with two equivalent F(9)Li3Ni tetrahedra. In the eighth F site, F(11) is bonded to three equivalent Li(14,15,16) and one Ni(3,4) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra;  a cornercorner with one O(3)LiNi3 tetrahedra;  a cornercorner with one O(4)LiNi3 tetrahedra;  a cornercorner with one F(14)Li4 tetrahedra; corners with two equivalent F(10)Li3Ni tetrahedra; corners with two equivalent F(12)Li3Ni tetrahedra; corners with two equivalent F(9)Li3Ni tetrahedra; and corners with two equivalent F(15,16)Li4 tetrahedra. In the ninth F site, F(12) is bonded to one Li(13); two equivalent Li(14,15,16); and one Ni(1) atom to form FLi3Ni tetrahedra that share  a cornercorner with one O(1)LiNi3 tetrahedra;  a cornercorner with one O(2)LiNi3 tetrahedra;  a cornercorner with one O(4)LiNi3 tetrahedra;  a cornercorner with one F(13)Li4 tetrahedra; corners with two equivalent F(10)Li3Ni tetrahedra; corners with two equivalent F(11)Li3Ni tetrahedra; corners with two equivalent F(9)Li3Ni tetrahedra; and corners with two equivalent F(15,16)Li4 tetrahedra. In the tenth F site, F(13) is bonded to one Li(1,3); one Li(13); one Li(2); and one Li(4) atom to form FLi4 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra;  a cornercorner with one F(12)Li3Ni tetrahedra;  a cornercorner with one F(9)Li3Ni tetrahedra; corners with two equivalent F(14)Li4 tetrahedra; corners with three equivalent F(1,2,3,4)Li4 tetrahedra; and corners with four equivalent F(15,16)Li4 tetrahedra. In the eleventh F site, F(14) is bonded to one Li(14,15,16); one Li(2); and two equivalent Li(1,3) atoms to form FLi4 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra;  a cornercorner with one F(11)Li3Ni tetrahedra;  a cornercorner with one F(9)Li3Ni tetrahedra; corners with two equivalent F(13)Li4 tetrahedra; corners with three equivalent F(1,2,3,4)Li4 tetrahedra; and corners with four equivalent F(15,16)Li4 tetrahedra. In the twelfth F site, F(15,16) is bonded to one Li(1,3); one Li(14,15,16); one Li(2); and one Li(4) atom to form FLi4 tetrahedra that share  a cornercorner with one F(10)Li3Ni tetrahedra;  a cornercorner with one F(11)Li3Ni tetrahedra;  a cornercorner with one F(12)Li3Ni tetrahedra; corners with two equivalent F(13)Li4 tetrahedra; corners with two equivalent F(14)Li4 tetrahedra; corners with two equivalent F(15,16)Li4 tetrahedra; and corners with three equivalent F(1,2,3,4)Li4 tetrahedra. In the thirteenth F site, F(17) is bonded to one Li(8); one Li(9,10,11,12); and two equivalent Li(5,6) atoms to form corner-sharing FLi4 tetrahedra. In the fourteenth F site, F(18) is bonded to one Li(7); one Li(9,10,11,12); and two equivalent Li(5,6) atoms to form corner-sharing FLi4 tetrahedra. In the fifteenth F site, F(19) is bonded to one Li(5,6); one Li(7); one Li(8); and one Li(9,10,11,12) atom to form corner-sharing FLi4 tetrahedra. In the sixteenth F site, F(20) is bonded to one Li(5,6); one Li(7); one Li(8); and one Li(9,10,11,12) atom to form corner-sharing FLi4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.170
_cell_length_b   3.172
_cell_length_c   15.253
_cell_angle_alpha   89.948
_cell_angle_beta   90.008
_cell_angle_gamma   60.018
_symmetry_Int_Tables_number   1
_cell_volume   132.861
_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  0.667  0.667  0.462  1.0
  F  F1  1  0.667  0.667  0.786  1.0
  F  F2  1  0.666  0.668  0.140  1.0
  F  F3  1  0.333  0.333  0.301  1.0
  F  F4  1  0.333  0.333  0.624  1.0
  Li  Li5  1  0.667  0.667  0.338  1.0
  Li  Li6  1  0.666  0.667  0.662  1.0
  Li  Li7  1  0.334  0.333  0.500  1.0
  Li  Li8  1  0.332  0.334  0.177  1.0
  Li  Li9  1  0.334  0.333  0.825  1.0
  Ni  Ni10  1  0.668  0.664  0.992  1.0
  O  O11  1  0.334  0.332  0.956  1.0
[/CIF]
.