The material described by LiNbGeO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Ge(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ge(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form GeO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Ge(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Nb(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_LiNbGeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   7.524
_cell_length_c   7.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.602
_cell_formula_units_Z   4
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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  0.250  0.727  0.163  1.0
  Nb  Nb5  1  0.250  0.773  0.663  1.0
  Nb  Nb6  1  0.750  0.227  0.337  1.0
  Nb  Nb7  1  0.750  0.273  0.837  1.0
  Ge  Ge8  1  0.750  0.634  0.131  1.0
  Ge  Ge9  1  0.750  0.866  0.631  1.0
  Ge  Ge10  1  0.250  0.134  0.369  1.0
  Ge  Ge11  1  0.250  0.366  0.869  1.0
  O  O12  1  0.959  0.770  0.124  1.0
  O  O13  1  0.250  0.839  0.887  1.0
  O  O14  1  0.750  0.161  0.113  1.0
  O  O15  1  0.750  0.339  0.613  1.0
  O  O16  1  0.250  0.661  0.387  1.0
  O  O17  1  0.041  0.270  0.376  1.0
  O  O18  1  0.541  0.730  0.624  1.0
  O  O19  1  0.250  0.003  0.555  1.0
  O  O20  1  0.250  0.498  0.685  1.0
  O  O21  1  0.750  0.502  0.315  1.0
  O  O22  1  0.750  0.998  0.815  1.0
  O  O23  1  0.250  0.002  0.185  1.0
  O  O24  1  0.750  0.503  0.945  1.0
  O  O25  1  0.750  0.997  0.445  1.0
  O  O26  1  0.959  0.730  0.624  1.0
  O  O27  1  0.250  0.497  0.055  1.0
  O  O28  1  0.541  0.770  0.124  1.0
  O  O29  1  0.041  0.230  0.876  1.0
  O  O30  1  0.459  0.270  0.376  1.0
  O  O31  1  0.459  0.230  0.876  1.0
[/CIF]
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The material described by LiNbGeO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Ge(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ge(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form GeO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Ge(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Nb(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_LiNbGeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   7.524
_cell_length_c   7.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.602
_cell_formula_units_Z   4
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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  0.250  0.727  0.163  1.0
  Nb  Nb5  1  0.250  0.773  0.663  1.0
  Nb  Nb6  1  0.750  0.227  0.337  1.0
  Nb  Nb7  1  0.750  0.273  0.837  1.0
  Ge  Ge8  1  0.750  0.634  0.131  1.0
  Ge  Ge9  1  0.750  0.866  0.631  1.0
  Ge  Ge10  1  0.250  0.134  0.369  1.0
  Ge  Ge11  1  0.250  0.366  0.869  1.0
  O  O12  1  0.959  0.770  0.124  1.0
  O  O13  1  0.250  0.839  0.887  1.0
  O  O14  1  0.750  0.161  0.113  1.0
  O  O15  1  0.750  0.339  0.613  1.0
  O  O16  1  0.250  0.661  0.387  1.0
  O  O17  1  0.041  0.270  0.376  1.0
  O  O18  1  0.541  0.730  0.624  1.0
  O  O19  1  0.250  0.003  0.555  1.0
  O  O20  1  0.250  0.498  0.685  1.0
  O  O21  1  0.750  0.502  0.315  1.0
  O  O22  1  0.750  0.998  0.815  1.0
  O  O23  1  0.250  0.002  0.185  1.0
  O  O24  1  0.750  0.503  0.945  1.0
  O  O25  1  0.750  0.997  0.445  1.0
  O  O26  1  0.959  0.730  0.624  1.0
  O  O27  1  0.250  0.497  0.055  1.0
  O  O28  1  0.541  0.770  0.124  1.0
  O  O29  1  0.041  0.230  0.876  1.0
  O  O30  1  0.459  0.270  0.376  1.0
  O  O31  1  0.459  0.230  0.876  1.0
[/CIF]
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