The material described by NaLiTi3O7 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to one O(7) and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one O(9) and two equivalent O(3) atoms. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the third Ti site, Ti(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(9) is bonded in a 3-coordinate geometry to one Na(2) and two equivalent Ti(3) atoms. In the third 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(4) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(4) is bonded to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom to form distorted corner-sharing OLiTi3 tetrahedra. In the seventh O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one Ti(3) atom. In the ninth O site, O(7) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_NaLiTi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.772
_cell_length_b   6.361
_cell_length_c   8.802
_cell_angle_alpha   81.443
_cell_angle_beta   70.858
_cell_angle_gamma   63.014
_symmetry_Int_Tables_number   1
_cell_volume   272.056
_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  0.816  0.500  0.367  1.0
  Li  Li1  1  0.184  0.500  0.633  1.0
  Na  Na2  1  0.131  0.239  0.000  1.0
  Na  Na3  1  0.869  0.761  1.000  1.0
  O  O4  1  0.130  0.768  0.472  1.0
  O  O5  1  0.868  0.000  0.263  1.0
  O  O6  1  0.830  0.500  0.787  1.0
  O  O7  1  0.870  0.232  0.528  1.0
  O  O8  1  0.398  0.232  0.472  1.0
  O  O9  1  0.632  0.000  0.737  1.0
  O  O10  1  0.170  0.500  0.213  1.0
  O  O11  1  0.335  0.831  0.000  1.0
  O  O12  1  0.383  0.500  0.787  1.0
  O  O13  1  0.132  0.000  0.737  1.0
  O  O14  1  0.665  0.169  0.000  1.0
  O  O15  1  0.368  0.000  0.263  1.0
  O  O16  1  0.602  0.768  0.528  1.0
  O  O17  1  0.617  0.500  0.213  1.0
  Ti  Ti18  1  0.250  1.000  0.500  1.0
  Ti  Ti19  1  0.518  0.246  0.218  1.0
  Ti  Ti20  1  0.482  0.754  0.782  1.0
  Ti  Ti21  1  0.736  0.246  0.782  1.0
  Ti  Ti22  1  0.750  1.000  0.500  1.0
  Ti  Ti23  1  0.264  0.754  0.218  1.0
[/CIF]
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The material described by NaLiTi3O7 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to one O(7) and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one O(9) and two equivalent O(3) atoms. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the third Ti site, Ti(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(9) is bonded in a 3-coordinate geometry to one Na(2) and two equivalent Ti(3) atoms. In the third 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(4) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(4) is bonded to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom to form distorted corner-sharing OLiTi3 tetrahedra. In the seventh O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one Ti(3) atom. In the ninth O site, O(7) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_NaLiTi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.772
_cell_length_b   6.361
_cell_length_c   8.802
_cell_angle_alpha   81.443
_cell_angle_beta   70.858
_cell_angle_gamma   63.014
_symmetry_Int_Tables_number   1
_cell_volume   272.056
_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  0.816  0.500  0.367  1.0
  Li  Li1  1  0.184  0.500  0.633  1.0
  Na  Na2  1  0.131  0.239  0.000  1.0
  Na  Na3  1  0.869  0.761  1.000  1.0
  O  O4  1  0.130  0.768  0.472  1.0
  O  O5  1  0.868  0.000  0.263  1.0
  O  O6  1  0.830  0.500  0.787  1.0
  O  O7  1  0.870  0.232  0.528  1.0
  O  O8  1  0.398  0.232  0.472  1.0
  O  O9  1  0.632  0.000  0.737  1.0
  O  O10  1  0.170  0.500  0.213  1.0
  O  O11  1  0.335  0.831  0.000  1.0
  O  O12  1  0.383  0.500  0.787  1.0
  O  O13  1  0.132  0.000  0.737  1.0
  O  O14  1  0.665  0.169  0.000  1.0
  O  O15  1  0.368  0.000  0.263  1.0
  O  O16  1  0.602  0.768  0.528  1.0
  O  O17  1  0.617  0.500  0.213  1.0
  Ti  Ti18  1  0.250  1.000  0.500  1.0
  Ti  Ti19  1  0.518  0.246  0.218  1.0
  Ti  Ti20  1  0.482  0.754  0.782  1.0
  Ti  Ti21  1  0.736  0.246  0.782  1.0
  Ti  Ti22  1  0.750  1.000  0.500  1.0
  Ti  Ti23  1  0.264  0.754  0.218  1.0
[/CIF]
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