The crystal structure described by NaTi3FeO8 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. In the third Ti site, Ti(3) is bonded to one O(2), one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ti(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(1), two equivalent Ti(3), and one Fe(1) atom to form distorted OTi3Fe trigonal pyramids that share corners with two equivalent O(5)Ti3Fe trigonal pyramids and edges with two equivalent O(6)Ti2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Ti(2), one Ti(3), and two equivalent Fe(1) atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two equivalent O(6)Ti2Fe2 trigonal pyramids and edges with two equivalent O(5)Ti3Fe trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaTi3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.491
_cell_length_c   6.568
_cell_angle_alpha   73.485
_cell_angle_beta   73.485
_cell_angle_gamma   34.438
_symmetry_Int_Tables_number   1
_cell_volume   149.404
_cell_formula_units_Z   1
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
  Na  Na0  1  0.998  0.998  0.005  1.0
  Ti  Ti1  1  0.398  0.398  0.708  1.0
  Ti  Ti2  1  0.602  0.602  0.300  1.0
  Ti  Ti3  1  0.702  0.702  0.707  1.0
  Fe  Fe4  1  0.298  0.298  0.295  1.0
  O  O5  1  0.446  0.446  0.364  1.0
  O  O6  1  0.558  0.558  0.634  1.0
  O  O7  1  0.377  0.377  0.993  1.0
  O  O8  1  0.630  0.630  0.989  1.0
  O  O9  1  0.235  0.235  0.660  1.0
  O  O10  1  0.760  0.760  0.354  1.0
  O  O11  1  0.132  0.132  0.286  1.0
  O  O12  1  0.863  0.863  0.705  1.0
[/CIF]
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The crystal structure described by NaTi3FeO8 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. In the third Ti site, Ti(3) is bonded to one O(2), one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ti(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(1), two equivalent Ti(3), and one Fe(1) atom to form distorted OTi3Fe trigonal pyramids that share corners with two equivalent O(5)Ti3Fe trigonal pyramids and edges with two equivalent O(6)Ti2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Ti(2), one Ti(3), and two equivalent Fe(1) atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two equivalent O(6)Ti2Fe2 trigonal pyramids and edges with two equivalent O(5)Ti3Fe trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaTi3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.491
_cell_length_c   6.568
_cell_angle_alpha   73.485
_cell_angle_beta   73.485
_cell_angle_gamma   34.438
_symmetry_Int_Tables_number   1
_cell_volume   149.404
_cell_formula_units_Z   1
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
  Na  Na0  1  0.998  0.998  0.005  1.0
  Ti  Ti1  1  0.398  0.398  0.708  1.0
  Ti  Ti2  1  0.602  0.602  0.300  1.0
  Ti  Ti3  1  0.702  0.702  0.707  1.0
  Fe  Fe4  1  0.298  0.298  0.295  1.0
  O  O5  1  0.446  0.446  0.364  1.0
  O  O6  1  0.558  0.558  0.634  1.0
  O  O7  1  0.377  0.377  0.993  1.0
  O  O8  1  0.630  0.630  0.989  1.0
  O  O9  1  0.235  0.235  0.660  1.0
  O  O10  1  0.760  0.760  0.354  1.0
  O  O11  1  0.132  0.132  0.286  1.0
  O  O12  1  0.863  0.863  0.705  1.0
[/CIF]
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