The material described by Sr2MgZrMnO6 crystallizes in the orthorhombic Immm space group. Sr(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 Sr(1) and four equivalent O(1) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Mg(1), one Zr(1), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr2MgZrMn trigonal bipyramids. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Zr(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Sr2MgZrMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.412
_cell_length_b   5.833
_cell_length_c   6.412
_cell_angle_alpha   62.944
_cell_angle_beta   54.259
_cell_angle_gamma   62.944
_symmetry_Int_Tables_number   1
_cell_volume   167.328
_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
  Sr  Sr0  1  0.180  0.320  0.180  1.0
  Sr  Sr1  1  0.820  0.680  0.820  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.743  0.248  0.257  1.0
  O  O6  1  0.780  0.220  0.780  1.0
  O  O7  1  0.743  0.752  0.257  1.0
  O  O8  1  0.257  0.752  0.743  1.0
  O  O9  1  0.220  0.780  0.220  1.0
  O  O10  1  0.257  0.248  0.743  1.0
[/CIF]
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The material described by Sr2MgZrMnO6 crystallizes in the orthorhombic Immm space group. Sr(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 Sr(1) and four equivalent O(1) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Mg(1), one Zr(1), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr2MgZrMn trigonal bipyramids. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Zr(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Sr2MgZrMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.412
_cell_length_b   5.833
_cell_length_c   6.412
_cell_angle_alpha   62.944
_cell_angle_beta   54.259
_cell_angle_gamma   62.944
_symmetry_Int_Tables_number   1
_cell_volume   167.328
_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
  Sr  Sr0  1  0.180  0.320  0.180  1.0
  Sr  Sr1  1  0.820  0.680  0.820  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.743  0.248  0.257  1.0
  O  O6  1  0.780  0.220  0.780  1.0
  O  O7  1  0.743  0.752  0.257  1.0
  O  O8  1  0.257  0.752  0.743  1.0
  O  O9  1  0.220  0.780  0.220  1.0
  O  O10  1  0.257  0.248  0.743  1.0
[/CIF]
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