The material structure described by Ba2MgZrTiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgZrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.923
_cell_length_c   6.536
_cell_angle_alpha   63.058
_cell_angle_beta   63.147
_cell_angle_gamma   59.991
_symmetry_Int_Tables_number   1
_cell_volume   169.242
_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
  Ba  Ba0  1  0.197  0.196  0.411  1.0
  Ba  Ba1  1  0.744  0.742  0.772  1.0
  Mg  Mg2  1  0.368  0.365  0.901  1.0
  Zr  Zr3  1  0.530  0.528  0.414  1.0
  Ti  Ti4  1  0.995  0.994  0.016  1.0
  O  O5  1  0.260  0.258  0.733  1.0
  O  O6  1  0.260  0.748  0.733  1.0
  O  O7  1  0.750  0.259  0.732  1.0
  O  O8  1  0.762  0.763  0.217  1.0
  O  O9  1  0.762  0.258  0.217  1.0
  O  O10  1  0.257  0.762  0.218  1.0
[/CIF]
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The material structure described by Ba2MgZrTiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgZrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.923
_cell_length_c   6.536
_cell_angle_alpha   63.058
_cell_angle_beta   63.147
_cell_angle_gamma   59.991
_symmetry_Int_Tables_number   1
_cell_volume   169.242
_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
  Ba  Ba0  1  0.197  0.196  0.411  1.0
  Ba  Ba1  1  0.744  0.742  0.772  1.0
  Mg  Mg2  1  0.368  0.365  0.901  1.0
  Zr  Zr3  1  0.530  0.528  0.414  1.0
  Ti  Ti4  1  0.995  0.994  0.016  1.0
  O  O5  1  0.260  0.258  0.733  1.0
  O  O6  1  0.260  0.748  0.733  1.0
  O  O7  1  0.750  0.259  0.732  1.0
  O  O8  1  0.762  0.763  0.217  1.0
  O  O9  1  0.762  0.258  0.217  1.0
  O  O10  1  0.257  0.762  0.218  1.0
[/CIF]
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