The material structure described by Na4MgTi2(SiO5)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) 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 NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Na site, Na(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted NaO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with four equivalent Na(1)O6 octahedra. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(6) atoms. Si(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra and corners with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Mg(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Mg(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Mg(1), one Ti(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4MgTi2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.236
_cell_length_b   6.856
_cell_length_c   6.856
_cell_angle_alpha   90.309
_cell_angle_beta   88.260
_cell_angle_gamma   88.260
_symmetry_Int_Tables_number   1
_cell_volume   245.931
_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  0.502  0.998  0.488  1.0
  Na  Na1  1  0.422  0.960  0.960  1.0
  Na  Na2  1  0.506  0.510  0.510  1.0
  Na  Na3  1  0.502  0.488  0.998  1.0
  Mg  Mg4  1  0.897  0.042  0.042  1.0
  Ti  Ti5  1  0.074  0.286  0.286  1.0
  Ti  Ti6  1  0.948  0.741  0.741  1.0
  Si  Si7  1  0.998  0.747  0.264  1.0
  Si  Si8  1  0.998  0.264  0.747  1.0
  O  O9  1  0.741  0.234  0.234  1.0
  O  O10  1  0.284  0.741  0.741  1.0
  O  O11  1  0.196  0.254  0.555  1.0
  O  O12  1  0.160  0.244  0.953  1.0
  O  O13  1  0.196  0.555  0.254  1.0
  O  O14  1  0.160  0.953  0.244  1.0
  O  O15  1  0.818  0.062  0.761  1.0
  O  O16  1  0.818  0.761  0.062  1.0
  O  O17  1  0.815  0.459  0.749  1.0
  O  O18  1  0.815  0.749  0.459  1.0
[/CIF]
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The material structure described by Na4MgTi2(SiO5)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) 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 NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Na site, Na(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted NaO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with four equivalent Na(1)O6 octahedra. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(6) atoms. Si(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra and corners with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Mg(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Mg(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Mg(1), one Ti(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4MgTi2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.236
_cell_length_b   6.856
_cell_length_c   6.856
_cell_angle_alpha   90.309
_cell_angle_beta   88.260
_cell_angle_gamma   88.260
_symmetry_Int_Tables_number   1
_cell_volume   245.931
_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  0.502  0.998  0.488  1.0
  Na  Na1  1  0.422  0.960  0.960  1.0
  Na  Na2  1  0.506  0.510  0.510  1.0
  Na  Na3  1  0.502  0.488  0.998  1.0
  Mg  Mg4  1  0.897  0.042  0.042  1.0
  Ti  Ti5  1  0.074  0.286  0.286  1.0
  Ti  Ti6  1  0.948  0.741  0.741  1.0
  Si  Si7  1  0.998  0.747  0.264  1.0
  Si  Si8  1  0.998  0.264  0.747  1.0
  O  O9  1  0.741  0.234  0.234  1.0
  O  O10  1  0.284  0.741  0.741  1.0
  O  O11  1  0.196  0.254  0.555  1.0
  O  O12  1  0.160  0.244  0.953  1.0
  O  O13  1  0.196  0.555  0.254  1.0
  O  O14  1  0.160  0.953  0.244  1.0
  O  O15  1  0.818  0.062  0.761  1.0
  O  O16  1  0.818  0.761  0.062  1.0
  O  O17  1  0.815  0.459  0.749  1.0
  O  O18  1  0.815  0.749  0.459  1.0
[/CIF]
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