The compound described by Na4Ti4Si3O16(O2)3 crystallizes in the trigonal R3m space group. The structure consists of three hexaoxane molecules inside a Na4Ti4Si3O16 framework. In the Na4Ti4Si3O16 framework, there are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1) and three equivalent O(4) atoms to form distorted NaO4 trigonal pyramids that share corners with six equivalent Ti(2)O6 octahedra and corners with three equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-62°. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and edges with three equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with two equivalent Na(1)O4 trigonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. Si(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and  a cornercorner with one Na(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Na(1) and three equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Ti(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Ti4Si3O22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.803
_cell_length_b   7.803
_cell_length_c   7.803
_cell_angle_alpha   87.037
_cell_angle_beta   87.037
_cell_angle_gamma   87.037
_symmetry_Int_Tables_number   1
_cell_volume   473.283
_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  0.725  0.725  0.725  1.0
  Na  Na1  1  0.381  0.381  0.961  1.0
  Na  Na2  1  0.961  0.381  0.381  1.0
  Na  Na3  1  0.381  0.961  0.381  1.0
  Ti  Ti4  1  0.113  0.113  0.113  1.0
  Ti  Ti5  1  0.849  0.144  0.849  1.0
  Ti  Ti6  1  0.144  0.849  0.849  1.0
  Ti  Ti7  1  0.849  0.849  0.144  1.0
  Si  Si8  1  0.986  0.986  0.493  1.0
  Si  Si9  1  0.493  0.986  0.986  1.0
  Si  Si10  1  0.986  0.493  0.986  1.0
  O  O11  1  0.880  0.880  0.880  1.0
  O  O12  1  0.108  0.863  0.108  1.0
  O  O13  1  0.863  0.108  0.108  1.0
  O  O14  1  0.108  0.108  0.863  1.0
  O  O15  1  0.106  0.362  0.106  1.0
  O  O16  1  0.362  0.106  0.106  1.0
  O  O17  1  0.106  0.106  0.362  1.0
  O  O18  1  0.861  0.395  0.861  1.0
  O  O19  1  0.395  0.861  0.861  1.0
  O  O20  1  0.861  0.861  0.395  1.0
  O  O21  1  0.126  0.605  0.868  1.0
  O  O22  1  0.868  0.605  0.126  1.0
  O  O23  1  0.605  0.868  0.126  1.0
  O  O24  1  0.605  0.126  0.868  1.0
  O  O25  1  0.868  0.126  0.605  1.0
  O  O26  1  0.126  0.868  0.605  1.0
  O  O27  1  0.337  0.337  0.551  1.0
  O  O28  1  0.551  0.337  0.337  1.0
  O  O29  1  0.337  0.551  0.337  1.0
  O  O30  1  0.522  0.307  0.522  1.0
  O  O31  1  0.307  0.522  0.522  1.0
  O  O32  1  0.522  0.522  0.307  1.0
[/CIF]
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The compound described by Na4Ti4Si3O16(O2)3 crystallizes in the trigonal R3m space group. The structure consists of three hexaoxane molecules inside a Na4Ti4Si3O16 framework. In the Na4Ti4Si3O16 framework, there are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1) and three equivalent O(4) atoms to form distorted NaO4 trigonal pyramids that share corners with six equivalent Ti(2)O6 octahedra and corners with three equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-62°. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and edges with three equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with two equivalent Na(1)O4 trigonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. Si(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and  a cornercorner with one Na(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Na(1) and three equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Ti(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Ti4Si3O22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.803
_cell_length_b   7.803
_cell_length_c   7.803
_cell_angle_alpha   87.037
_cell_angle_beta   87.037
_cell_angle_gamma   87.037
_symmetry_Int_Tables_number   1
_cell_volume   473.283
_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  0.725  0.725  0.725  1.0
  Na  Na1  1  0.381  0.381  0.961  1.0
  Na  Na2  1  0.961  0.381  0.381  1.0
  Na  Na3  1  0.381  0.961  0.381  1.0
  Ti  Ti4  1  0.113  0.113  0.113  1.0
  Ti  Ti5  1  0.849  0.144  0.849  1.0
  Ti  Ti6  1  0.144  0.849  0.849  1.0
  Ti  Ti7  1  0.849  0.849  0.144  1.0
  Si  Si8  1  0.986  0.986  0.493  1.0
  Si  Si9  1  0.493  0.986  0.986  1.0
  Si  Si10  1  0.986  0.493  0.986  1.0
  O  O11  1  0.880  0.880  0.880  1.0
  O  O12  1  0.108  0.863  0.108  1.0
  O  O13  1  0.863  0.108  0.108  1.0
  O  O14  1  0.108  0.108  0.863  1.0
  O  O15  1  0.106  0.362  0.106  1.0
  O  O16  1  0.362  0.106  0.106  1.0
  O  O17  1  0.106  0.106  0.362  1.0
  O  O18  1  0.861  0.395  0.861  1.0
  O  O19  1  0.395  0.861  0.861  1.0
  O  O20  1  0.861  0.861  0.395  1.0
  O  O21  1  0.126  0.605  0.868  1.0
  O  O22  1  0.868  0.605  0.126  1.0
  O  O23  1  0.605  0.868  0.126  1.0
  O  O24  1  0.605  0.126  0.868  1.0
  O  O25  1  0.868  0.126  0.605  1.0
  O  O26  1  0.126  0.868  0.605  1.0
  O  O27  1  0.337  0.337  0.551  1.0
  O  O28  1  0.551  0.337  0.337  1.0
  O  O29  1  0.337  0.551  0.337  1.0
  O  O30  1  0.522  0.307  0.522  1.0
  O  O31  1  0.307  0.522  0.522  1.0
  O  O32  1  0.522  0.522  0.307  1.0
[/CIF]
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