The crystal structure described by Sr2MgTiFeO6 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(2) atoms. 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Sr(1), one Mg(1), one Ti(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr2MgTiFe trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr2MgTiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   6.148
_cell_length_c   6.148
_cell_angle_alpha   54.682
_cell_angle_beta   62.546
_cell_angle_gamma   62.546
_symmetry_Int_Tables_number   1
_cell_volume   149.466
_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  0.318  0.182  0.182  1.0
  Sr  Sr1  1  0.682  0.818  0.818  1.0
  Mg  Mg2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.718  0.282  0.282  1.0
  O  O6  1  0.747  0.256  0.744  1.0
  O  O7  1  0.747  0.744  0.256  1.0
  O  O8  1  0.282  0.718  0.718  1.0
  O  O9  1  0.253  0.744  0.256  1.0
  O  O10  1  0.253  0.256  0.744  1.0
[/CIF]
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The crystal structure described by Sr2MgTiFeO6 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(2) atoms. 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Sr(1), one Mg(1), one Ti(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr2MgTiFe trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr2MgTiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   6.148
_cell_length_c   6.148
_cell_angle_alpha   54.682
_cell_angle_beta   62.546
_cell_angle_gamma   62.546
_symmetry_Int_Tables_number   1
_cell_volume   149.466
_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  0.318  0.182  0.182  1.0
  Sr  Sr1  1  0.682  0.818  0.818  1.0
  Mg  Mg2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.718  0.282  0.282  1.0
  O  O6  1  0.747  0.256  0.744  1.0
  O  O7  1  0.747  0.744  0.256  1.0
  O  O8  1  0.282  0.718  0.718  1.0
  O  O9  1  0.253  0.744  0.256  1.0
  O  O10  1  0.253  0.256  0.744  1.0
[/CIF]
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