The material described by MgZrTi(PbO3)2 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded in a 4-coordinate geometry to one Pb(1) and four equivalent O(1) atoms. Zr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Mg(1), two equivalent O(2), and two equivalent O(3) atoms to form PbMgO4 square pyramids that share corners with four equivalent Pb(1)MgO4 square pyramids and corners with four equivalent O(1)MgZrTiPb tetrahedra. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zr(1), one Ti(1), and one Pb(2) atom to form distorted OMgZrTiPb tetrahedra that share  a cornercorner with one Pb(1)MgO4 square pyramid, corners with four equivalent O(1)MgZrTiPb tetrahedra, and edges with four equivalent O(1)MgZrTiPb tetrahedra. In the second O site, O(2) is bonded in a single-bond geometry to one Ti(1) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Zr(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZrTi(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   5.419
_cell_length_c   5.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.616
_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  0.688  0.000  0.000  1.0
  Zr  Zr1  1  0.455  0.500  0.000  1.0
  Ti  Ti2  1  0.480  0.000  0.500  1.0
  Pb  Pb3  1  0.141  0.000  0.000  1.0
  Pb  Pb4  1  0.828  0.500  0.500  1.0
  O  O5  1  0.592  0.248  0.258  1.0
  O  O6  1  0.592  0.248  0.742  1.0
  O  O7  1  0.592  0.752  0.258  1.0
  O  O8  1  0.592  0.752  0.742  1.0
  O  O9  1  0.210  0.000  0.500  1.0
  O  O10  1  0.156  0.500  0.000  1.0
[/CIF]
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The material described by MgZrTi(PbO3)2 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded in a 4-coordinate geometry to one Pb(1) and four equivalent O(1) atoms. Zr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Mg(1), two equivalent O(2), and two equivalent O(3) atoms to form PbMgO4 square pyramids that share corners with four equivalent Pb(1)MgO4 square pyramids and corners with four equivalent O(1)MgZrTiPb tetrahedra. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zr(1), one Ti(1), and one Pb(2) atom to form distorted OMgZrTiPb tetrahedra that share  a cornercorner with one Pb(1)MgO4 square pyramid, corners with four equivalent O(1)MgZrTiPb tetrahedra, and edges with four equivalent O(1)MgZrTiPb tetrahedra. In the second O site, O(2) is bonded in a single-bond geometry to one Ti(1) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Zr(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZrTi(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   5.419
_cell_length_c   5.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.616
_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  0.688  0.000  0.000  1.0
  Zr  Zr1  1  0.455  0.500  0.000  1.0
  Ti  Ti2  1  0.480  0.000  0.500  1.0
  Pb  Pb3  1  0.141  0.000  0.000  1.0
  Pb  Pb4  1  0.828  0.500  0.500  1.0
  O  O5  1  0.592  0.248  0.258  1.0
  O  O6  1  0.592  0.248  0.742  1.0
  O  O7  1  0.592  0.752  0.258  1.0
  O  O8  1  0.592  0.752  0.742  1.0
  O  O9  1  0.210  0.000  0.500  1.0
  O  O10  1  0.156  0.500  0.000  1.0
[/CIF]
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