The crystal structure described by NaLiTi3O7 crystallizes in the orthorhombic Cmme space group. Na(1) is bonded in a 1-coordinate geometry to one O(5) and two equivalent O(4) atoms. Li(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with six equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Ti(3) atoms. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fourth O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fifth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), and two equivalent Ti(3) atoms. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_NaLiTi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.770
_cell_length_b   6.360
_cell_length_c   8.806
_cell_angle_alpha   81.452
_cell_angle_beta   70.875
_cell_angle_gamma   63.021
_symmetry_Int_Tables_number   1
_cell_volume   272.108
_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  0.817  0.500  0.367  1.0
  Li  Li1  1  0.183  0.500  0.633  1.0
  Na  Na2  1  0.869  0.761  0.000  1.0
  Na  Na3  1  0.131  0.239  0.000  1.0
  O  O4  1  0.602  0.768  0.528  1.0
  O  O5  1  0.870  0.232  0.528  1.0
  O  O6  1  0.398  0.232  0.472  1.0
  O  O7  1  0.130  0.768  0.472  1.0
  O  O8  1  0.868  0.000  0.263  1.0
  O  O9  1  0.368  0.000  0.263  1.0
  O  O10  1  0.132  0.000  0.737  1.0
  O  O11  1  0.632  0.000  0.737  1.0
  O  O12  1  0.618  0.500  0.212  1.0
  O  O13  1  0.170  0.500  0.212  1.0
  O  O14  1  0.382  0.500  0.788  1.0
  O  O15  1  0.830  0.500  0.788  1.0
  O  O16  1  0.666  0.168  0.000  1.0
  O  O17  1  0.334  0.832  0.000  1.0
  Ti  Ti18  1  0.750  0.000  0.500  1.0
  Ti  Ti19  1  0.250  0.000  0.500  1.0
  Ti  Ti20  1  0.518  0.246  0.218  1.0
  Ti  Ti21  1  0.264  0.754  0.218  1.0
  Ti  Ti22  1  0.482  0.754  0.782  1.0
  Ti  Ti23  1  0.736  0.246  0.782  1.0
[/CIF]
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The crystal structure described by NaLiTi3O7 crystallizes in the orthorhombic Cmme space group. Na(1) is bonded in a 1-coordinate geometry to one O(5) and two equivalent O(4) atoms. Li(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with six equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Ti(3) atoms. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fourth O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fifth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), and two equivalent Ti(3) atoms. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_NaLiTi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.770
_cell_length_b   6.360
_cell_length_c   8.806
_cell_angle_alpha   81.452
_cell_angle_beta   70.875
_cell_angle_gamma   63.021
_symmetry_Int_Tables_number   1
_cell_volume   272.108
_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  0.817  0.500  0.367  1.0
  Li  Li1  1  0.183  0.500  0.633  1.0
  Na  Na2  1  0.869  0.761  0.000  1.0
  Na  Na3  1  0.131  0.239  0.000  1.0
  O  O4  1  0.602  0.768  0.528  1.0
  O  O5  1  0.870  0.232  0.528  1.0
  O  O6  1  0.398  0.232  0.472  1.0
  O  O7  1  0.130  0.768  0.472  1.0
  O  O8  1  0.868  0.000  0.263  1.0
  O  O9  1  0.368  0.000  0.263  1.0
  O  O10  1  0.132  0.000  0.737  1.0
  O  O11  1  0.632  0.000  0.737  1.0
  O  O12  1  0.618  0.500  0.212  1.0
  O  O13  1  0.170  0.500  0.212  1.0
  O  O14  1  0.382  0.500  0.788  1.0
  O  O15  1  0.830  0.500  0.788  1.0
  O  O16  1  0.666  0.168  0.000  1.0
  O  O17  1  0.334  0.832  0.000  1.0
  Ti  Ti18  1  0.750  0.000  0.500  1.0
  Ti  Ti19  1  0.250  0.000  0.500  1.0
  Ti  Ti20  1  0.518  0.246  0.218  1.0
  Ti  Ti21  1  0.264  0.754  0.218  1.0
  Ti  Ti22  1  0.482  0.754  0.782  1.0
  Ti  Ti23  1  0.736  0.246  0.782  1.0
[/CIF]
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