The crystal structure described by Sr2MgZrMnO6 is Brookite-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Mg(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. Zr(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. Mn(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(2), one Mg(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgZrMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.485
_cell_length_b   6.485
_cell_length_c   6.485
_cell_angle_alpha   55.031
_cell_angle_beta   55.031
_cell_angle_gamma   55.031
_symmetry_Int_Tables_number   1
_cell_volume   170.529
_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  0.215  0.215  0.215  1.0
  Sr  Sr1  1  0.809  0.809  0.809  1.0
  Mg  Mg2  1  0.572  0.572  0.572  1.0
  Zr  Zr3  1  0.013  0.013  0.013  1.0
  Mn  Mn4  1  0.400  0.400  0.400  1.0
  O  O5  1  0.793  0.261  0.261  1.0
  O  O6  1  0.779  0.248  0.779  1.0
  O  O7  1  0.779  0.779  0.248  1.0
  O  O8  1  0.248  0.779  0.779  1.0
  O  O9  1  0.261  0.793  0.261  1.0
  O  O10  1  0.261  0.261  0.793  1.0
[/CIF]
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The crystal structure described by Sr2MgZrMnO6 is Brookite-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Mg(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. Zr(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. Mn(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(2), one Mg(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgZrMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.485
_cell_length_b   6.485
_cell_length_c   6.485
_cell_angle_alpha   55.031
_cell_angle_beta   55.031
_cell_angle_gamma   55.031
_symmetry_Int_Tables_number   1
_cell_volume   170.529
_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  0.215  0.215  0.215  1.0
  Sr  Sr1  1  0.809  0.809  0.809  1.0
  Mg  Mg2  1  0.572  0.572  0.572  1.0
  Zr  Zr3  1  0.013  0.013  0.013  1.0
  Mn  Mn4  1  0.400  0.400  0.400  1.0
  O  O5  1  0.793  0.261  0.261  1.0
  O  O6  1  0.779  0.248  0.779  1.0
  O  O7  1  0.779  0.779  0.248  1.0
  O  O8  1  0.248  0.779  0.779  1.0
  O  O9  1  0.261  0.793  0.261  1.0
  O  O10  1  0.261  0.261  0.793  1.0
[/CIF]
.