The compound described by Ba2MgZrTiO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Zr(1), and one Ti(1) atom to form distorted OBa4ZrTi octahedra that share corners with six equivalent O(1)Ba4ZrTi octahedra, corners with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, and edges with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°. In the second O site, O(2) is bonded to two equivalent Ba(1), one Mg(1), one Zr(1), and one Ti(1) atom to form distorted OBa2MgZrTi trigonal bipyramids that share corners with four equivalent O(1)Ba4ZrTi octahedra, corners with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, edges with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, and faces with two equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgZrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.306
_cell_length_b   6.306
_cell_length_c   5.952
_cell_angle_alpha   61.844
_cell_angle_beta   61.844
_cell_angle_gamma   55.534
_symmetry_Int_Tables_number   1
_cell_volume   165.096
_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  0.307  0.307  0.193  1.0
  Ba  Ba1  1  0.693  0.693  0.807  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.265  0.265  0.735  1.0
  O  O6  1  0.235  0.765  0.745  1.0
  O  O7  1  0.765  0.235  0.745  1.0
  O  O8  1  0.735  0.735  0.265  1.0
  O  O9  1  0.765  0.235  0.255  1.0
  O  O10  1  0.235  0.765  0.255  1.0
[/CIF]
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The compound described by Ba2MgZrTiO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Zr(1), and one Ti(1) atom to form distorted OBa4ZrTi octahedra that share corners with six equivalent O(1)Ba4ZrTi octahedra, corners with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, and edges with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°. In the second O site, O(2) is bonded to two equivalent Ba(1), one Mg(1), one Zr(1), and one Ti(1) atom to form distorted OBa2MgZrTi trigonal bipyramids that share corners with four equivalent O(1)Ba4ZrTi octahedra, corners with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, edges with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, and faces with two equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgZrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.306
_cell_length_b   6.306
_cell_length_c   5.952
_cell_angle_alpha   61.844
_cell_angle_beta   61.844
_cell_angle_gamma   55.534
_symmetry_Int_Tables_number   1
_cell_volume   165.096
_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  0.307  0.307  0.193  1.0
  Ba  Ba1  1  0.693  0.693  0.807  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.265  0.265  0.735  1.0
  O  O6  1  0.235  0.765  0.745  1.0
  O  O7  1  0.765  0.235  0.745  1.0
  O  O8  1  0.735  0.735  0.265  1.0
  O  O9  1  0.765  0.235  0.255  1.0
  O  O10  1  0.235  0.765  0.255  1.0
[/CIF]
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