The material described by NaMgTi2BiO6 crystallizes in the trigonal R3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. Bi(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Mg(1), one Ti(1), one Ti(2), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing ONaMgTi2Bi square pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_NaMgTi2BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.040
_cell_length_b   6.038
_cell_length_c   6.039
_cell_angle_alpha   52.296
_cell_angle_beta   52.290
_cell_angle_gamma   52.284
_symmetry_Int_Tables_number   1
_cell_volume   127.521
_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  0.327  0.327  0.327  1.0
  Mg  Mg1  1  0.171  0.172  0.172  1.0
  Ti  Ti2  1  0.986  0.987  0.987  1.0
  Ti  Ti3  1  0.509  0.509  0.509  1.0
  Bi  Bi4  1  0.752  0.752  0.752  1.0
  O  O5  1  0.196  0.308  0.762  1.0
  O  O6  1  0.308  0.762  0.196  1.0
  O  O7  1  0.762  0.196  0.307  1.0
  O  O8  1  0.236  0.881  0.617  1.0
  O  O9  1  0.617  0.235  0.881  1.0
  O  O10  1  0.881  0.617  0.235  1.0
[/CIF]
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The material described by NaMgTi2BiO6 crystallizes in the trigonal R3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. Bi(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Mg(1), one Ti(1), one Ti(2), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing ONaMgTi2Bi square pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_NaMgTi2BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.040
_cell_length_b   6.038
_cell_length_c   6.039
_cell_angle_alpha   52.296
_cell_angle_beta   52.290
_cell_angle_gamma   52.284
_symmetry_Int_Tables_number   1
_cell_volume   127.521
_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  0.327  0.327  0.327  1.0
  Mg  Mg1  1  0.171  0.172  0.172  1.0
  Ti  Ti2  1  0.986  0.987  0.987  1.0
  Ti  Ti3  1  0.509  0.509  0.509  1.0
  Bi  Bi4  1  0.752  0.752  0.752  1.0
  O  O5  1  0.196  0.308  0.762  1.0
  O  O6  1  0.308  0.762  0.196  1.0
  O  O7  1  0.762  0.196  0.307  1.0
  O  O8  1  0.236  0.881  0.617  1.0
  O  O9  1  0.617  0.235  0.881  1.0
  O  O10  1  0.881  0.617  0.235  1.0
[/CIF]
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