The material described by MgZrTi(PbO3)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Pb(1), one O(4), one O(5), and two equivalent O(2) atoms. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(5) atoms to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent Zr(1)O5 trigonal bipyramids and corners with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Zr(1)O5 trigonal bipyramids and corners with two equivalent Ti(1)O5 trigonal bipyramids. Pb(1) is bonded in a 3-coordinate geometry to one Mg(1), one O(1), and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Ti(1) atom. 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. 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 in a distorted trigonal planar geometry to one Mg(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_MgZrTi(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   6.796
_cell_length_c   6.796
_cell_angle_alpha   74.227
_cell_angle_beta   89.570
_cell_angle_gamma   89.570
_symmetry_Int_Tables_number   1
_cell_volume   175.551
_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  0.114  0.244  0.744  1.0
  Zr  Zr1  1  0.604  0.501  0.001  1.0
  Ti  Ti2  1  0.588  0.044  0.544  1.0
  Pb  Pb3  1  0.026  0.991  0.142  1.0
  Pb  Pb4  1  0.026  0.642  0.491  1.0
  O  O5  1  0.604  0.192  0.245  1.0
  O  O6  1  0.615  0.217  0.717  1.0
  O  O7  1  0.610  0.678  0.178  1.0
  O  O8  1  0.604  0.745  0.692  1.0
  O  O9  1  0.122  0.058  0.558  1.0
  O  O10  1  0.107  0.438  0.938  1.0
[/CIF]
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The material described by MgZrTi(PbO3)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Pb(1), one O(4), one O(5), and two equivalent O(2) atoms. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(5) atoms to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent Zr(1)O5 trigonal bipyramids and corners with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Zr(1)O5 trigonal bipyramids and corners with two equivalent Ti(1)O5 trigonal bipyramids. Pb(1) is bonded in a 3-coordinate geometry to one Mg(1), one O(1), and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Ti(1) atom. 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. 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 in a distorted trigonal planar geometry to one Mg(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_MgZrTi(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   6.796
_cell_length_c   6.796
_cell_angle_alpha   74.227
_cell_angle_beta   89.570
_cell_angle_gamma   89.570
_symmetry_Int_Tables_number   1
_cell_volume   175.551
_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  0.114  0.244  0.744  1.0
  Zr  Zr1  1  0.604  0.501  0.001  1.0
  Ti  Ti2  1  0.588  0.044  0.544  1.0
  Pb  Pb3  1  0.026  0.991  0.142  1.0
  Pb  Pb4  1  0.026  0.642  0.491  1.0
  O  O5  1  0.604  0.192  0.245  1.0
  O  O6  1  0.615  0.217  0.717  1.0
  O  O7  1  0.610  0.678  0.178  1.0
  O  O8  1  0.604  0.745  0.692  1.0
  O  O9  1  0.122  0.058  0.558  1.0
  O  O10  1  0.107  0.438  0.938  1.0
[/CIF]
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