The material described by MgTiNb2(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. Ti(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-19°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(4), and two equivalent O(6) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(1), one Nb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Nb(1), and two equivalent Pb(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ti(1), one Nb(2), and two equivalent Pb(2) atoms. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ti(1), one Nb(2), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_MgTiNb2(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.877
_cell_length_c   8.038
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.984
_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  0.000  0.492  0.000  1.0
  Ti  Ti1  1  0.500  0.015  0.500  1.0
  Nb  Nb2  1  0.500  0.987  0.000  1.0
  Nb  Nb3  1  0.000  0.514  0.500  1.0
  Pb  Pb4  1  0.000  0.042  0.758  1.0
  Pb  Pb5  1  0.500  0.533  0.768  1.0
  Pb  Pb6  1  0.000  0.042  0.242  1.0
  Pb  Pb7  1  0.500  0.533  0.232  1.0
  O  O8  1  0.000  0.444  0.741  1.0
  O  O9  1  0.500  0.963  0.745  1.0
  O  O10  1  0.000  0.444  0.259  1.0
  O  O11  1  0.500  0.963  0.255  1.0
  O  O12  1  0.732  0.719  0.000  1.0
  O  O13  1  0.248  0.210  0.000  1.0
  O  O14  1  0.746  0.717  0.500  1.0
  O  O15  1  0.252  0.209  0.500  1.0
  O  O16  1  0.268  0.719  0.000  1.0
  O  O17  1  0.752  0.210  0.000  1.0
  O  O18  1  0.254  0.717  0.500  1.0
  O  O19  1  0.748  0.209  0.500  1.0
[/CIF]
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The material described by MgTiNb2(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. Ti(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-19°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(4), and two equivalent O(6) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(1), one Nb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Nb(1), and two equivalent Pb(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ti(1), one Nb(2), and two equivalent Pb(2) atoms. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ti(1), one Nb(2), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_MgTiNb2(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.877
_cell_length_c   8.038
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.984
_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  0.000  0.492  0.000  1.0
  Ti  Ti1  1  0.500  0.015  0.500  1.0
  Nb  Nb2  1  0.500  0.987  0.000  1.0
  Nb  Nb3  1  0.000  0.514  0.500  1.0
  Pb  Pb4  1  0.000  0.042  0.758  1.0
  Pb  Pb5  1  0.500  0.533  0.768  1.0
  Pb  Pb6  1  0.000  0.042  0.242  1.0
  Pb  Pb7  1  0.500  0.533  0.232  1.0
  O  O8  1  0.000  0.444  0.741  1.0
  O  O9  1  0.500  0.963  0.745  1.0
  O  O10  1  0.000  0.444  0.259  1.0
  O  O11  1  0.500  0.963  0.255  1.0
  O  O12  1  0.732  0.719  0.000  1.0
  O  O13  1  0.248  0.210  0.000  1.0
  O  O14  1  0.746  0.717  0.500  1.0
  O  O15  1  0.252  0.209  0.500  1.0
  O  O16  1  0.268  0.719  0.000  1.0
  O  O17  1  0.752  0.210  0.000  1.0
  O  O18  1  0.254  0.717  0.500  1.0
  O  O19  1  0.748  0.209  0.500  1.0
[/CIF]
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