The material described by MgTi2(Bi2O5)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(6), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded to one Ti(2), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ti(2) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to one Ti(1), one Bi(1), and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OTiBi3 tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(2), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(Bi2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   6.775
_cell_length_c   10.325
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   73.080
_symmetry_Int_Tables_number   1
_cell_volume   265.632
_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
  Mg  Mg0  1  0.524  0.944  0.250  1.0
  Ti  Ti1  1  0.177  0.639  0.250  1.0
  Ti  Ti2  1  0.834  0.337  0.750  1.0
  Bi  Bi3  1  0.142  0.716  0.924  1.0
  Bi  Bi4  1  0.142  0.716  0.576  1.0
  Bi  Bi5  1  0.861  0.276  0.075  1.0
  Bi  Bi6  1  0.861  0.276  0.425  1.0
  O  O7  1  0.062  0.881  0.372  1.0
  O  O8  1  0.062  0.881  0.128  1.0
  O  O9  1  0.720  0.559  0.907  1.0
  O  O10  1  0.720  0.559  0.593  1.0
  O  O11  1  0.289  0.420  0.750  1.0
  O  O12  1  0.688  0.627  0.250  1.0
  O  O13  1  0.261  0.477  0.085  1.0
  O  O14  1  0.261  0.477  0.415  1.0
  O  O15  1  0.931  0.138  0.618  1.0
  O  O16  1  0.931  0.138  0.882  1.0
[/CIF]
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The material described by MgTi2(Bi2O5)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(6), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded to one Ti(2), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ti(2) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to one Ti(1), one Bi(1), and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OTiBi3 tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(2), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(Bi2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   6.775
_cell_length_c   10.325
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   73.080
_symmetry_Int_Tables_number   1
_cell_volume   265.632
_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
  Mg  Mg0  1  0.524  0.944  0.250  1.0
  Ti  Ti1  1  0.177  0.639  0.250  1.0
  Ti  Ti2  1  0.834  0.337  0.750  1.0
  Bi  Bi3  1  0.142  0.716  0.924  1.0
  Bi  Bi4  1  0.142  0.716  0.576  1.0
  Bi  Bi5  1  0.861  0.276  0.075  1.0
  Bi  Bi6  1  0.861  0.276  0.425  1.0
  O  O7  1  0.062  0.881  0.372  1.0
  O  O8  1  0.062  0.881  0.128  1.0
  O  O9  1  0.720  0.559  0.907  1.0
  O  O10  1  0.720  0.559  0.593  1.0
  O  O11  1  0.289  0.420  0.750  1.0
  O  O12  1  0.688  0.627  0.250  1.0
  O  O13  1  0.261  0.477  0.085  1.0
  O  O14  1  0.261  0.477  0.415  1.0
  O  O15  1  0.931  0.138  0.618  1.0
  O  O16  1  0.931  0.138  0.882  1.0
[/CIF]
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