The compound described by Na4MgTi3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Na(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(2), one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form ONa2MgTi3 octahedra that share corners with six equivalent O(1)Na2MgTi3 octahedra, edges with four equivalent O(2)Na4Ti2 octahedra, and edges with eight equivalent O(3)Na3MgTi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Ti(1) atoms to form ONa4Ti2 octahedra that share corners with six equivalent O(2)Na4Ti2 octahedra, edges with four equivalent O(1)Na2MgTi3 octahedra, and edges with eight equivalent O(3)Na3MgTi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), one Ti(1), and one Ti(2) atom to form ONa3MgTi2 octahedra that share corners with six equivalent O(3)Na3MgTi2 octahedra, edges with four equivalent O(1)Na2MgTi3 octahedra, edges with four equivalent O(3)Na3MgTi2 octahedra, and edges with four equivalent O(2)Na4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Na4MgTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.307
_cell_length_b   6.174
_cell_length_c   6.111
_cell_angle_alpha   60.334
_cell_angle_beta   118.979
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   171.667
_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  0.125  0.625  0.750  1.0
  Na  Na1  1  0.125  0.125  0.250  1.0
  Na  Na2  1  0.125  0.125  0.750  1.0
  Na  Na3  1  0.625  0.125  0.750  1.0
  Mg  Mg4  1  0.125  0.625  0.250  1.0
  Ti  Ti5  1  0.625  0.625  0.750  1.0
  Ti  Ti6  1  0.625  0.625  0.250  1.0
  Ti  Ti7  1  0.625  0.125  0.250  1.0
  O  O8  1  0.394  0.848  0.273  1.0
  O  O9  1  0.424  0.827  0.798  1.0
  O  O10  1  0.846  0.866  0.249  1.0
  O  O11  1  0.846  0.866  0.731  1.0
  O  O12  1  0.404  0.384  0.251  1.0
  O  O13  1  0.404  0.384  0.769  1.0
  O  O14  1  0.826  0.423  0.702  1.0
  O  O15  1  0.856  0.402  0.227  1.0
[/CIF]
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The compound described by Na4MgTi3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Na(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(2), one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form ONa2MgTi3 octahedra that share corners with six equivalent O(1)Na2MgTi3 octahedra, edges with four equivalent O(2)Na4Ti2 octahedra, and edges with eight equivalent O(3)Na3MgTi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Ti(1) atoms to form ONa4Ti2 octahedra that share corners with six equivalent O(2)Na4Ti2 octahedra, edges with four equivalent O(1)Na2MgTi3 octahedra, and edges with eight equivalent O(3)Na3MgTi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), one Ti(1), and one Ti(2) atom to form ONa3MgTi2 octahedra that share corners with six equivalent O(3)Na3MgTi2 octahedra, edges with four equivalent O(1)Na2MgTi3 octahedra, edges with four equivalent O(3)Na3MgTi2 octahedra, and edges with four equivalent O(2)Na4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Na4MgTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.307
_cell_length_b   6.174
_cell_length_c   6.111
_cell_angle_alpha   60.334
_cell_angle_beta   118.979
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   171.667
_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  0.125  0.625  0.750  1.0
  Na  Na1  1  0.125  0.125  0.250  1.0
  Na  Na2  1  0.125  0.125  0.750  1.0
  Na  Na3  1  0.625  0.125  0.750  1.0
  Mg  Mg4  1  0.125  0.625  0.250  1.0
  Ti  Ti5  1  0.625  0.625  0.750  1.0
  Ti  Ti6  1  0.625  0.625  0.250  1.0
  Ti  Ti7  1  0.625  0.125  0.250  1.0
  O  O8  1  0.394  0.848  0.273  1.0
  O  O9  1  0.424  0.827  0.798  1.0
  O  O10  1  0.846  0.866  0.249  1.0
  O  O11  1  0.846  0.866  0.731  1.0
  O  O12  1  0.404  0.384  0.251  1.0
  O  O13  1  0.404  0.384  0.769  1.0
  O  O14  1  0.826  0.423  0.702  1.0
  O  O15  1  0.856  0.402  0.227  1.0
[/CIF]
.