The material structure described by Li2NiBiO4 is alpha Po-derived structured and crystallizes in the orthorhombic C222 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(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four 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 Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ni(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Bi(1), and one Bi(2) atom to form OLi3NiBi2 octahedra that share corners with six equivalent O(1)Li3NiBi2 octahedra, edges with four equivalent O(2)Li3Ni2Bi octahedra, edges with four equivalent O(3)Li3Ni2Bi octahedra, and edges with four equivalent O(1)Li3NiBi2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with two equivalent O(2)Li3Ni2Bi octahedra, corners with four equivalent O(3)Li3Ni2Bi octahedra, edges with two equivalent O(2)Li3Ni2Bi octahedra, edges with two equivalent O(3)Li3Ni2Bi octahedra, and edges with eight equivalent O(1)Li3NiBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(2) atom to form OLi3Ni2Bi octahedra that share corners with two equivalent O(3)Li3Ni2Bi octahedra, corners with four equivalent O(2)Li3Ni2Bi octahedra, edges with two equivalent O(2)Li3Ni2Bi octahedra, edges with two equivalent O(3)Li3Ni2Bi octahedra, and edges with eight equivalent O(1)Li3NiBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2NiBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.430
_cell_length_b   4.439
_cell_length_c   5.464
_cell_angle_alpha   113.940
_cell_angle_beta   113.891
_cell_angle_gamma   90.058
_symmetry_Int_Tables_number   1
_cell_volume   88.017
_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
  Bi  Bi0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Ni  Ni3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.484  0.984  0.968  1.0
  O  O5  1  0.016  0.516  0.032  1.0
  O  O6  1  0.249  0.249  0.497  1.0
  O  O7  1  0.751  0.751  0.503  1.0
[/CIF]
.
The material structure described by Li2NiBiO4 is alpha Po-derived structured and crystallizes in the orthorhombic C222 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(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four 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 Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ni(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Bi(1), and one Bi(2) atom to form OLi3NiBi2 octahedra that share corners with six equivalent O(1)Li3NiBi2 octahedra, edges with four equivalent O(2)Li3Ni2Bi octahedra, edges with four equivalent O(3)Li3Ni2Bi octahedra, and edges with four equivalent O(1)Li3NiBi2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with two equivalent O(2)Li3Ni2Bi octahedra, corners with four equivalent O(3)Li3Ni2Bi octahedra, edges with two equivalent O(2)Li3Ni2Bi octahedra, edges with two equivalent O(3)Li3Ni2Bi octahedra, and edges with eight equivalent O(1)Li3NiBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(2) atom to form OLi3Ni2Bi octahedra that share corners with two equivalent O(3)Li3Ni2Bi octahedra, corners with four equivalent O(2)Li3Ni2Bi octahedra, edges with two equivalent O(2)Li3Ni2Bi octahedra, edges with two equivalent O(3)Li3Ni2Bi octahedra, and edges with eight equivalent O(1)Li3NiBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2NiBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.430
_cell_length_b   4.439
_cell_length_c   5.464
_cell_angle_alpha   113.940
_cell_angle_beta   113.891
_cell_angle_gamma   90.058
_symmetry_Int_Tables_number   1
_cell_volume   88.017
_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
  Bi  Bi0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Ni  Ni3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.484  0.984  0.968  1.0
  O  O5  1  0.016  0.516  0.032  1.0
  O  O6  1  0.249  0.249  0.497  1.0
  O  O7  1  0.751  0.751  0.503  1.0
[/CIF]
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