The material described by Li4NbO4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Nb(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Nb(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Nb(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NbO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom to form corner-sharing OLi4Nb trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Li4NbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   6.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   100.457
_symmetry_Int_Tables_number   1
_cell_volume   195.682
_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  0.844  0.156  0.000  1.0
  Li  Li1  1  0.844  0.156  0.500  1.0
  Li  Li2  1  0.864  0.580  0.250  1.0
  Li  Li3  1  0.420  0.136  0.750  1.0
  Li  Li4  1  0.580  0.864  0.250  1.0
  Li  Li5  1  0.136  0.420  0.750  1.0
  Li  Li6  1  0.156  0.844  0.000  1.0
  Li  Li7  1  0.156  0.844  0.500  1.0
  Nb  Nb8  1  0.652  0.652  0.750  1.0
  Nb  Nb9  1  0.348  0.348  0.250  1.0
  O  O10  1  0.666  0.234  0.250  1.0
  O  O11  1  0.766  0.334  0.750  1.0
  O  O12  1  0.219  0.219  0.511  1.0
  O  O13  1  0.219  0.219  0.989  1.0
  O  O14  1  0.781  0.781  0.011  1.0
  O  O15  1  0.781  0.781  0.489  1.0
  O  O16  1  0.234  0.666  0.250  1.0
  O  O17  1  0.334  0.766  0.750  1.0
[/CIF]
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The material described by Li4NbO4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Nb(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Nb(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Nb(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NbO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom to form corner-sharing OLi4Nb trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Li4NbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   6.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   100.457
_symmetry_Int_Tables_number   1
_cell_volume   195.682
_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  0.844  0.156  0.000  1.0
  Li  Li1  1  0.844  0.156  0.500  1.0
  Li  Li2  1  0.864  0.580  0.250  1.0
  Li  Li3  1  0.420  0.136  0.750  1.0
  Li  Li4  1  0.580  0.864  0.250  1.0
  Li  Li5  1  0.136  0.420  0.750  1.0
  Li  Li6  1  0.156  0.844  0.000  1.0
  Li  Li7  1  0.156  0.844  0.500  1.0
  Nb  Nb8  1  0.652  0.652  0.750  1.0
  Nb  Nb9  1  0.348  0.348  0.250  1.0
  O  O10  1  0.666  0.234  0.250  1.0
  O  O11  1  0.766  0.334  0.750  1.0
  O  O12  1  0.219  0.219  0.511  1.0
  O  O13  1  0.219  0.219  0.989  1.0
  O  O14  1  0.781  0.781  0.011  1.0
  O  O15  1  0.781  0.781  0.489  1.0
  O  O16  1  0.234  0.666  0.250  1.0
  O  O17  1  0.334  0.766  0.750  1.0
[/CIF]
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