The compound described by Li3Ti(NiO2)4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(4) atom to form OLi3TiNi2 octahedra that share corners with six equivalent O(1)Li3TiNi2 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, and edges with four equivalent O(4)Li2TiNi3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLi2Ni4 octahedra that share corners with six equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(1)Li3TiNi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi3 octahedra that share corners with six equivalent O(3)Li2TiNi3 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(1)Li3TiNi2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with six equivalent O(4)Li2TiNi3 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, and edges with four equivalent O(1)Li3TiNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Ti(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.904
_cell_length_c   5.920
_cell_angle_alpha   119.910
_cell_angle_beta   59.756
_cell_angle_gamma   90.455
_symmetry_Int_Tables_number   1
_cell_volume   145.971
_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
  Li  Li0  1  1.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  1.000  1.000  1.0
  Ni  Ni5  1  1.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  Ni  Ni7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.754  0.776  0.522  1.0
  O  O9  1  0.246  0.224  0.478  1.0
  O  O10  1  0.234  0.772  0.500  1.0
  O  O11  1  0.766  0.228  0.500  1.0
  O  O12  1  0.270  0.754  0.984  1.0
  O  O13  1  0.735  0.765  0.003  1.0
  O  O14  1  0.265  0.235  0.997  1.0
  O  O15  1  0.730  0.246  0.016  1.0
[/CIF]
.
The compound described by Li3Ti(NiO2)4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(4) atom to form OLi3TiNi2 octahedra that share corners with six equivalent O(1)Li3TiNi2 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, and edges with four equivalent O(4)Li2TiNi3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLi2Ni4 octahedra that share corners with six equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(1)Li3TiNi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi3 octahedra that share corners with six equivalent O(3)Li2TiNi3 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(1)Li3TiNi2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with six equivalent O(4)Li2TiNi3 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, and edges with four equivalent O(1)Li3TiNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Ti(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.904
_cell_length_c   5.920
_cell_angle_alpha   119.910
_cell_angle_beta   59.756
_cell_angle_gamma   90.455
_symmetry_Int_Tables_number   1
_cell_volume   145.971
_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
  Li  Li0  1  1.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  1.000  1.000  1.0
  Ni  Ni5  1  1.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  Ni  Ni7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.754  0.776  0.522  1.0
  O  O9  1  0.246  0.224  0.478  1.0
  O  O10  1  0.234  0.772  0.500  1.0
  O  O11  1  0.766  0.228  0.500  1.0
  O  O12  1  0.270  0.754  0.984  1.0
  O  O13  1  0.735  0.765  0.003  1.0
  O  O14  1  0.265  0.235  0.997  1.0
  O  O15  1  0.730  0.246  0.016  1.0
[/CIF]
.