The compound described by Li2NbMnO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Nb(1), and one Mn(1) atom to form OLi3MnNb2 octahedra that share corners with six equivalent O(1)Li3MnNb2 octahedra, edges with four equivalent O(1)Li3MnNb2 octahedra, and edges with eight equivalent O(2)Li3Mn2Nb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Mn(1) atoms to form OLi3Mn2Nb octahedra that share corners with six equivalent O(2)Li3Mn2Nb octahedra, edges with four equivalent O(2)Li3Mn2Nb octahedra, and edges with eight equivalent O(1)Li3MnNb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2MnNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.226
_cell_length_b   6.226
_cell_length_c   6.226
_cell_angle_alpha   123.341
_cell_angle_beta   119.340
_cell_angle_gamma   87.729
_symmetry_Int_Tables_number   1
_cell_volume   166.805
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Nb  Nb6  1  0.500  0.500  0.500  1.0
  Nb  Nb7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.753  0.750  0.003  1.0
  O  O9  1  0.724  0.226  0.002  1.0
  O  O10  1  0.247  0.750  0.497  1.0
  O  O11  1  0.724  0.723  0.498  1.0
  O  O12  1  0.276  0.277  0.502  1.0
  O  O13  1  0.753  0.250  0.503  1.0
  O  O14  1  0.276  0.774  0.998  1.0
  O  O15  1  0.247  0.250  0.997  1.0
[/CIF]
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The compound described by Li2NbMnO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Nb(1), and one Mn(1) atom to form OLi3MnNb2 octahedra that share corners with six equivalent O(1)Li3MnNb2 octahedra, edges with four equivalent O(1)Li3MnNb2 octahedra, and edges with eight equivalent O(2)Li3Mn2Nb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Mn(1) atoms to form OLi3Mn2Nb octahedra that share corners with six equivalent O(2)Li3Mn2Nb octahedra, edges with four equivalent O(2)Li3Mn2Nb octahedra, and edges with eight equivalent O(1)Li3MnNb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2MnNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.226
_cell_length_b   6.226
_cell_length_c   6.226
_cell_angle_alpha   123.341
_cell_angle_beta   119.340
_cell_angle_gamma   87.729
_symmetry_Int_Tables_number   1
_cell_volume   166.805
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Nb  Nb6  1  0.500  0.500  0.500  1.0
  Nb  Nb7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.753  0.750  0.003  1.0
  O  O9  1  0.724  0.226  0.002  1.0
  O  O10  1  0.247  0.750  0.497  1.0
  O  O11  1  0.724  0.723  0.498  1.0
  O  O12  1  0.276  0.277  0.502  1.0
  O  O13  1  0.753  0.250  0.503  1.0
  O  O14  1  0.276  0.774  0.998  1.0
  O  O15  1  0.247  0.250  0.997  1.0
[/CIF]
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