The material structure described by Sr4MgRe2NiO12 crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Re(1)O6 octahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra,  a faceface with one Ni(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Sr site, Sr(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, corners with three equivalent Mg(1)O6 octahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Ni(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Sr(2)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Re(1)O6 octahedra. Re(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ReO6 octahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), three equivalent Sr(1), one Mg(1), and one Re(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4MgRe octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Re(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Sr4MgRe2NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.046
_cell_length_b   10.046
_cell_length_c   10.046
_cell_angle_alpha   32.761
_cell_angle_beta   32.761
_cell_angle_gamma   32.761
_symmetry_Int_Tables_number   1
_cell_volume   264.110
_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  0.868  0.868  0.868  1.0
  Sr  Sr1  1  0.282  0.282  0.282  1.0
  Sr  Sr2  1  0.132  0.132  0.132  1.0
  Sr  Sr3  1  0.718  0.718  0.718  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Re  Re5  1  0.591  0.591  0.591  1.0
  Re  Re6  1  0.409  0.409  0.409  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.388  0.388  0.864  1.0
  O  O9  1  0.388  0.864  0.388  1.0
  O  O10  1  0.864  0.388  0.388  1.0
  O  O11  1  0.136  0.612  0.612  1.0
  O  O12  1  0.612  0.612  0.136  1.0
  O  O13  1  0.612  0.136  0.612  1.0
  O  O14  1  0.211  0.211  0.700  1.0
  O  O15  1  0.789  0.300  0.789  1.0
  O  O16  1  0.789  0.789  0.300  1.0
  O  O17  1  0.300  0.789  0.789  1.0
  O  O18  1  0.700  0.211  0.211  1.0
  O  O19  1  0.211  0.700  0.211  1.0
[/CIF]
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The material structure described by Sr4MgRe2NiO12 crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Re(1)O6 octahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra,  a faceface with one Ni(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Sr site, Sr(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, corners with three equivalent Mg(1)O6 octahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Ni(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Sr(2)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Re(1)O6 octahedra. Re(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ReO6 octahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), three equivalent Sr(1), one Mg(1), and one Re(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4MgRe octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Re(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Sr4MgRe2NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.046
_cell_length_b   10.046
_cell_length_c   10.046
_cell_angle_alpha   32.761
_cell_angle_beta   32.761
_cell_angle_gamma   32.761
_symmetry_Int_Tables_number   1
_cell_volume   264.110
_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  0.868  0.868  0.868  1.0
  Sr  Sr1  1  0.282  0.282  0.282  1.0
  Sr  Sr2  1  0.132  0.132  0.132  1.0
  Sr  Sr3  1  0.718  0.718  0.718  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Re  Re5  1  0.591  0.591  0.591  1.0
  Re  Re6  1  0.409  0.409  0.409  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.388  0.388  0.864  1.0
  O  O9  1  0.388  0.864  0.388  1.0
  O  O10  1  0.864  0.388  0.388  1.0
  O  O11  1  0.136  0.612  0.612  1.0
  O  O12  1  0.612  0.612  0.136  1.0
  O  O13  1  0.612  0.136  0.612  1.0
  O  O14  1  0.211  0.211  0.700  1.0
  O  O15  1  0.789  0.300  0.789  1.0
  O  O16  1  0.789  0.789  0.300  1.0
  O  O17  1  0.300  0.789  0.789  1.0
  O  O18  1  0.700  0.211  0.211  1.0
  O  O19  1  0.211  0.700  0.211  1.0
[/CIF]
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