data_Li3Fe(Ni2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   2.86
_cell_length_c   24.27
_cell_angle_alpha   90.0
_cell_angle_beta   93.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe(Ni2O5)2
_chemical_formula_sum   'Li6 Fe2 Ni8 O20'
_cell_volume   349.77
_cell_formula_units_Z   2
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  0.38  0.0  0.65  1.0
  Li  Li1  1  0.74  0.0  0.4  1.0
  Li  Li2  1  0.7  0.0  0.82  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Li  Li4  1  0.06  0.0  0.57  1.0
  Li  Li5  1  0.52  0.43  0.0  1.0
  Fe  Fe6  1  0.72  0.0  0.11  1.0
  Fe  Fe7  1  0.2  0.43  0.11  1.0
  Ni  Ni8  1  0.05  0.0  0.75  1.0
  Ni  Ni9  1  0.02  0.0  0.25  1.0
  Ni  Ni10  1  0.42  0.0  0.97  1.0
  Ni  Ni11  1  0.39  0.0  0.46  1.0
  Ni  Ni12  1  0.55  0.43  0.24  1.0
  Ni  Ni13  1  0.9  0.43  0.97  1.0
  Ni  Ni14  1  0.86  0.43  0.36  1.0
  Ni  Ni15  1  0.58  0.43  0.85  1.0
  O  O16  1  0.59  0.0  0.96  1.0
  O  O17  1  0.85  0.0  0.25  1.0
  O  O18  1  0.6  0.0  0.3  1.0
  O  O19  1  0.2  0.0  0.99  1.0
  O  O20  1  1.0  0.0  0.03  1.0
  O  O21  1  0.18  0.0  0.38  1.0
  O  O22  1  0.26  0.0  0.83  1.0
  O  O23  1  0.45  0.0  0.18  1.0
  O  O24  1  0.24  0.0  0.23  1.0
  O  O25  1  0.85  0.0  0.91  1.0
  O  O26  1  0.4  0.43  0.42  1.0
  O  O27  1  0.04  0.43  0.8  1.0
  O  O28  1  0.82  0.43  0.21  1.0
  O  O29  1  0.94  0.43  0.28  1.0
  O  O30  1  0.17  0.43  0.86  1.0
  O  O31  1  0.29  0.43  0.0  1.0
  O  O32  1  0.15  0.43  0.21  1.0
  O  O33  1  0.28  0.43  0.36  1.0
  O  O34  1  0.51  0.43  0.94  1.0
  O  O35  1  0.63  0.43  0.01  1.0

data_Li3Fe(Ni2O5)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.05
_cell_length_c   24.27
_cell_angle_alpha   93.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe(Ni2O5)2
_chemical_formula_sum   'Li6 Fe2 Ni8 O20'
_cell_volume   349.77
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.26  0.6  1.0
  Li  Li2  1  0.0  0.3  0.18  1.0
  Li  Li3  1  0.0  0.62  0.35  1.0
  Li  Li4  1  0.0  0.94  0.43  1.0
  Li  Li5  1  0.57  0.48  0.0  1.0
  Fe  Fe6  1  0.0  0.28  0.89  1.0
  Fe  Fe7  1  0.57  0.8  0.89  1.0
  Ni  Ni8  1  0.0  0.58  0.03  1.0
  Ni  Ni9  1  0.0  0.61  0.54  1.0
  Ni  Ni10  1  0.0  0.95  0.25  1.0
  Ni  Ni11  1  0.0  0.98  0.75  1.0
  Ni  Ni12  1  0.57  0.1  0.03  1.0
  Ni  Ni13  1  0.57  0.14  0.64  1.0
  Ni  Ni14  1  0.57  0.42  0.15  1.0
  Ni  Ni15  1  0.57  0.45  0.76  1.0
  O  O16  1  0.0  0.0  0.97  1.0
  O  O17  1  0.0  0.15  0.75  1.0
  O  O18  1  0.0  0.15  0.09  1.0
  O  O19  1  0.0  0.4  0.7  1.0
  O  O20  1  0.0  0.41  0.04  1.0
  O  O21  1  0.0  0.55  0.82  1.0
  O  O22  1  0.0  0.74  0.17  1.0
  O  O23  1  0.0  0.76  0.77  1.0
  O  O24  1  0.0  0.8  0.01  1.0
  O  O25  1  0.0  0.82  0.62  1.0
  O  O26  1  0.57  0.06  0.72  1.0
  O  O27  1  0.57  0.18  0.79  1.0
  O  O28  1  0.57  0.37  0.99  1.0
  O  O29  1  0.57  0.49  0.06  1.0
  O  O30  1  0.57  0.6  0.58  1.0
  O  O31  1  0.57  0.71  1.0  1.0
  O  O32  1  0.57  0.72  0.64  1.0
  O  O33  1  0.57  0.83  0.14  1.0
  O  O34  1  0.57  0.85  0.79  1.0
  O  O35  1  0.57  0.96  0.2  1.0

Li Li Li Li Li Li Fe Fe Ni Ni Ni Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O O O O O O
Li Li Li Li Li Li Fe Fe Ni Ni Ni Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O O O O O O 0 4 o o o 0 8 o o o 0 0 o + o 1 14 o - o 1 14 o o o 1 18 o o o 2 15 o - o 2 15 o o o 2 25 o o o 3 20 - o o 3 6 - o o 3 7 o o o 3 13 - o - 3 13 - - - 3 19 o o - 3 25 - o - 4 4 o + o 4 11 o o o 5 35 o o o 5 6 o + o 5 6 o o o 5 31 o o o 5 34 o o - 6 35 o - o 6 35 o o o 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o 6 23 o o o 6 28 o - o 6 28 o o o 6 6 o + o 6 20 o o o 7 20 - o o 7 20 - + o 7 32 o o o 7 19 o o - 7 24 o o o 7 23 o o o 7 23 o + o 7 7 o + o 7 31 o o o 8 27 o - o 8 27 o o o 9 17 - o o 9 24 o o o 9 28 - o o 9 29 - o o 9 32 o o o 10 16 o o o 10 19 o o o 10 34 o o o 11 26 o - o 11 26 o o o 12 24 o o o 12 24 o + o 12 23 o o o 12 23 o + o 12 32 o o o 12 18 o o o 12 18 o + o 12 17 o o o 12 28 o o o 12 29 o o o 13 35 o o + 13 25 o + o 13 25 o o o 14 21 + o o 14 33 + o o 14 29 o o o 14 18 o + o 14 18 o o o 15 22 o o o 15 34 o o o 15 30 o o o 15 25 o + o 15 25 o o o 16 25 o o o 16 34 o o o 17 18 o o o 17 28 o o o 17 28 o - o 17 29 o o o 17 29 o - o 18 29 o o o 19 31 o o + 21 33 o o o 21 26 o o o 22 30 o o o 22 27 o o o 23 24 o o o 24 32 o o o 24 32 o - o 25 34 o - o 25 34 o o o 25 30 + o o 26 33 o o o 27 30 o o o 28 32 + o o 28 29 o o o 34 35 o o + 
Li3Fe(Ni2O5)2 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1,5) is bonded in a distorted see-saw-like geometry to three equivalent Li(1,5) and one Ni(1,4) atom. There is one shorter (2.49 Å) and two longer (2.86 Å) Li(1,5)-Li(1,5) bond lengths. The Li(1,5)-Ni(1,4) bond length is 3.17 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent Ni(7), one O(3), one O(6), and two equivalent O(11) atoms. There is one shorter (1.62 Å) and one longer (1.94 Å) Li(2)-Ni(7) bond length. The Li(2)-O(3) bond length is 2.30 Å. The Li(2)-O(6) bond length is 2.27 Å. There is one shorter (2.19 Å) and one longer (2.44 Å) Li(2)-O(11) bond length. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Ni(8), one O(10), one O(7), and two equivalent O(12) atoms. There is one shorter (1.62 Å) and one longer (1.94 Å) Li(3)-Ni(8) bond length. The Li(3)-O(10) bond length is 2.30 Å. The Li(3)-O(7) bond length is 2.27 Å. There is one shorter (2.19 Å) and one longer (2.44 Å) Li(3)-O(12) bond length. In the fourth Li site, Li(4) is bonded in a distorted water-like geometry to one Ni(6), one O(10), one O(4), and one O(5) atom. The Li(4)-Ni(6) bond length is 1.46 Å. The Li(4)-O(10) bond length is 2.25 Å. The Li(4)-O(4) bond length is 1.06 Å. The Li(4)-O(5) bond length is 0.81 Å. In the fifth Li site, Li(6) is bonded in a distorted single-bond geometry to one O(16), one O(19), and one O(20) atom. The Li(6)-O(16) bond length is 1.18 Å. The Li(6)-O(19) bond length is 1.47 Å. The Li(6)-O(20) bond length is 0.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to one O(5) and one O(8) atom. The Fe(1)-O(5) bond length is 2.34 Å. The Fe(1)-O(8) bond length is 2.34 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(16), one O(17), two equivalent O(5), and two equivalent O(8) atoms. The Fe(2)-O(16) bond length is 2.60 Å. The Fe(2)-O(17) bond length is 2.55 Å. There is one shorter (2.36 Å) and one longer (2.59 Å) Fe(2)-O(5) bond length. There is one shorter (2.46 Å) and one longer (2.68 Å) Fe(2)-O(8) bond length. There are seven inequivalent Ni sites. In the first Ni site, Ni(1,4) is bonded in a 2-coordinate geometry to one Li(1,5); one O(7); and two equivalent O(12) atoms. The Ni(1,4)-O(7) bond length is 2.12 Å. There is one shorter (1.65 Å) and one longer (1.96 Å) Ni(1,4)-O(12) bond length. In the second Ni site, Ni(2) is bonded in a 1-coordinate geometry to one O(2), one O(9), two equivalent O(14), and two equivalent O(17) atoms. The Ni(2)-O(2) bond length is 0.90 Å. The Ni(2)-O(9) bond length is 1.25 Å. There is one shorter (1.51 Å) and one longer (1.84 Å) Ni(2)-O(14) bond length. There is one shorter (1.65 Å) and one longer (1.96 Å) Ni(2)-O(17) bond length. In the third Ni site, Ni(3) is bonded in a 1-coordinate geometry to one O(1) and one O(4) atom. The Ni(3)-O(1) bond length is 0.90 Å. The Ni(3)-O(4) bond length is 1.25 Å. In the fourth Ni site, Ni(5) is bonded in a 1-coordinate geometry to one O(13), one O(14), one O(17), two equivalent O(3), and two equivalent O(8) atoms. The Ni(5)-O(13) bond length is 1.60 Å. The Ni(5)-O(14) bond length is 2.10 Å. The Ni(5)-O(17) bond length is 2.06 Å. There is one shorter (1.98 Å) and one longer (2.25 Å) Ni(5)-O(3) bond length. There is one shorter (1.92 Å) and one longer (2.20 Å) Ni(5)-O(8) bond length. In the fifth Ni site, Ni(6) is bonded in a 2-coordinate geometry to one Li(4), one O(20), and two equivalent O(10) atoms. The Ni(6)-O(20) bond length is 1.60 Å. There is one shorter (1.98 Å) and one longer (2.25 Å) Ni(6)-O(10) bond length. In the sixth Ni site, Ni(7) is bonded in a 8-coordinate geometry to two equivalent Li(2), one O(14), one O(18), two equivalent O(3), and two equivalent O(6) atoms. The Ni(7)-O(14) bond length is 2.14 Å. The Ni(7)-O(18) bond length is 2.11 Å. There is one shorter (2.23 Å) and one longer (2.47 Å) Ni(7)-O(3) bond length. There is one shorter (2.07 Å) and one longer (2.33 Å) Ni(7)-O(6) bond length. In the seventh Ni site, Ni(8) is bonded in a 8-coordinate geometry to two equivalent Li(3), one O(15), one O(19), two equivalent O(10), and two equivalent O(7) atoms. The Ni(8)-O(15) bond length is 2.11 Å. The Ni(8)-O(19) bond length is 2.14 Å. There is one shorter (2.23 Å) and one longer (2.47 Å) Ni(8)-O(10) bond length. There is one shorter (2.07 Å) and one longer (2.33 Å) Ni(8)-O(7) bond length. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ni(3) and one O(10) atom. The O(1)-O(10) bond length is 1.82 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Ni(2), one O(3), and two equivalent O(14) atoms. The O(2)-O(3) bond length is 1.82 Å. There is one shorter (1.40 Å) and one longer (1.76 Å) O(2)-O(14) bond length. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Ni(5), two equivalent Ni(7), and one O(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(4) and one Ni(3) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(4), one Fe(1), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(2); one Ni(1,4); two equivalent Ni(7); one O(11); and two equivalent O(18) atoms. The O(6)-Ni(1,4) bond length is 2.12 Å. The O(6)-O(11) bond length is 1.82 Å. There is one shorter (1.44 Å) and one longer (1.79 Å) O(6)-O(18) bond length. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(3); one Ni(1,4); two equivalent Ni(8); one O(12); and two equivalent O(15) atoms. The O(7)-O(12) bond length is 1.82 Å. There is one shorter (1.44 Å) and one longer (1.79 Å) O(7)-O(15) bond length. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Fe(1), two equivalent Fe(2), two equivalent Ni(5), and one O(9) atom. The O(8)-O(9) bond length is 1.53 Å. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(2), one O(8), and two equivalent O(17) atoms. There is one shorter (1.35 Å) and one longer (1.72 Å) O(9)-O(17) bond length. In the tenth O site, O(10) is bonded to one Li(3), one Li(4), two equivalent Ni(6), two equivalent Ni(8), and one O(1) atom to form distorted edge-sharing OLi2Ni4O pentagonal bipyramids. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to two equivalent Li(2); two equivalent Ni(1,4); one O(18); and one O(6) atom. There is one shorter (1.65 Å) and one longer (1.96 Å) O(11)-Ni(1,4) bond length. The O(11)-O(18) bond length is 1.48 Å. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to two equivalent Li(3); two equivalent Ni(1,4); one O(15); and one O(7) atom. The O(12)-O(15) bond length is 1.48 Å. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Ni(5), one O(14), and one O(17) atom. The O(13)-O(14) bond length is 1.68 Å. The O(13)-O(17) bond length is 1.69 Å. In the fourteenth O site, O(14) is bonded in a 7-coordinate geometry to one Ni(5), one Ni(7), two equivalent Ni(2), one O(13), and two equivalent O(2) atoms. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Ni(8), one O(12), and two equivalent O(7) atoms. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Li(6) and one Fe(2) atom. In the seventeenth O site, O(17) is bonded in a 7-coordinate geometry to one Fe(2), one Ni(5), two equivalent Ni(2), one O(13), and two equivalent O(9) atoms. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ni(7), one O(11), and two equivalent O(6) atoms. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Li(6) and one Ni(8) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Li(6) and one Ni(6) atom.