The compound described by Li2NiBiO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) 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 four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ni(1) is bonded to two equivalent O(1) and four O(2,2) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two O(2,2) and four O(1,1) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six equivalent O(1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six O(1,1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2NiBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.429
_cell_length_b   4.429
_cell_length_c   5.456
_cell_angle_alpha   113.941
_cell_angle_beta   113.941
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.625
_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  1.000  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.516  0.016  0.032  1.0
  O  O5  1  0.984  0.484  0.968  1.0
  O  O6  1  0.751  0.751  0.501  1.0
  O  O7  1  0.249  0.249  0.499  1.0
[/CIF]
.
The compound described by Li2NiBiO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) 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 four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ni(1) is bonded to two equivalent O(1) and four O(2,2) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two O(2,2) and four O(1,1) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six equivalent O(1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six O(1,1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2NiBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.429
_cell_length_b   4.429
_cell_length_c   5.456
_cell_angle_alpha   113.941
_cell_angle_beta   113.941
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.625
_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  1.000  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.516  0.016  0.032  1.0
  O  O5  1  0.984  0.484  0.968  1.0
  O  O6  1  0.751  0.751  0.501  1.0
  O  O7  1  0.249  0.249  0.499  1.0
[/CIF]
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