The compound described by Sr3MnRuO7 crystallizes in the tetragonal I4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Ru(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form RuO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Mn(1) atom to form distorted OSr5Mn octahedra that share  a cornercorner with one O(5)Sr4MnRu octahedra, corners with four equivalent O(4)Sr4Ru2 octahedra, corners with four equivalent O(1)Sr5Mn octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr5Mn octahedra, edges with four equivalent O(2)Sr5Ru octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Ru(1) atom to form OSr5Ru octahedra that share  a cornercorner with one O(5)Sr4MnRu octahedra, corners with four equivalent O(3)Sr4Mn2 octahedra, corners with four equivalent O(2)Sr5Ru octahedra, corners with eight equivalent O(4)Sr4Ru2 octahedra, edges with four equivalent O(1)Sr5Mn octahedra, edges with four equivalent O(2)Sr5Ru octahedra, and faces with four equivalent O(4)Sr4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(3), and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(3)Sr4Mn2 octahedra, corners with two equivalent O(2)Sr5Ru octahedra, corners with four equivalent O(5)Sr4MnRu octahedra, corners with four equivalent O(1)Sr5Mn octahedra, corners with six equivalent O(4)Sr4Ru2 octahedra,  an edgeedge with one O(4)Sr4Ru2 octahedra, edges with two equivalent O(3)Sr4Mn2 octahedra, faces with two equivalent O(5)Sr4MnRu octahedra, faces with two equivalent O(1)Sr5Mn octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ru(1) atoms to form distorted OSr4Ru2 octahedra that share corners with two equivalent O(4)Sr4Ru2 octahedra, corners with two equivalent O(1)Sr5Mn octahedra, corners with four equivalent O(5)Sr4MnRu octahedra, corners with four equivalent O(2)Sr5Ru octahedra, corners with six equivalent O(3)Sr4Mn2 octahedra,  an edgeedge with one O(3)Sr4Mn2 octahedra, edges with two equivalent O(4)Sr4Ru2 octahedra, faces with two equivalent O(5)Sr4MnRu octahedra, faces with two equivalent O(2)Sr5Ru octahedra, and faces with four equivalent O(4)Sr4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the fifth O site, O(5) is bonded to four equivalent Sr(3), one Mn(1), and one Ru(1) atom to form distorted OSr4MnRu octahedra that share  a cornercorner with one O(1)Sr5Mn octahedra,  a cornercorner with one O(2)Sr5Ru octahedra, corners with four equivalent O(5)Sr4MnRu octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, corners with eight equivalent O(4)Sr4Ru2 octahedra, edges with four equivalent O(5)Sr4MnRu octahedra, faces with four equivalent O(3)Sr4Mn2 octahedra, and faces with four equivalent O(4)Sr4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3MnRuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.607
_cell_length_b   10.607
_cell_length_c   10.607
_cell_angle_alpha   158.529
_cell_angle_beta   158.529
_cell_angle_gamma   30.548
_symmetry_Int_Tables_number   1
_cell_volume   159.805
_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  0.686  0.686  0.000  1.0
  Sr  Sr1  1  0.319  0.319  0.000  1.0
  Sr  Sr2  1  0.493  0.493  0.000  1.0
  Mn  Mn3  1  0.900  0.900  0.000  1.0
  Ru  Ru4  1  0.097  0.097  0.000  1.0
  O  O5  1  0.806  0.806  0.000  1.0
  O  O6  1  0.195  0.195  0.000  1.0
  O  O7  1  0.904  0.404  0.500  1.0
  O  O8  1  0.404  0.904  0.500  1.0
  O  O9  1  0.098  0.598  0.500  1.0
  O  O10  1  0.598  0.098  0.500  1.0
  O  O11  1  1.000  1.000  0.000  1.0
[/CIF]
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The compound described by Sr3MnRuO7 crystallizes in the tetragonal I4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Ru(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form RuO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Mn(1) atom to form distorted OSr5Mn octahedra that share  a cornercorner with one O(5)Sr4MnRu octahedra, corners with four equivalent O(4)Sr4Ru2 octahedra, corners with four equivalent O(1)Sr5Mn octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr5Mn octahedra, edges with four equivalent O(2)Sr5Ru octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Ru(1) atom to form OSr5Ru octahedra that share  a cornercorner with one O(5)Sr4MnRu octahedra, corners with four equivalent O(3)Sr4Mn2 octahedra, corners with four equivalent O(2)Sr5Ru octahedra, corners with eight equivalent O(4)Sr4Ru2 octahedra, edges with four equivalent O(1)Sr5Mn octahedra, edges with four equivalent O(2)Sr5Ru octahedra, and faces with four equivalent O(4)Sr4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(3), and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(3)Sr4Mn2 octahedra, corners with two equivalent O(2)Sr5Ru octahedra, corners with four equivalent O(5)Sr4MnRu octahedra, corners with four equivalent O(1)Sr5Mn octahedra, corners with six equivalent O(4)Sr4Ru2 octahedra,  an edgeedge with one O(4)Sr4Ru2 octahedra, edges with two equivalent O(3)Sr4Mn2 octahedra, faces with two equivalent O(5)Sr4MnRu octahedra, faces with two equivalent O(1)Sr5Mn octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ru(1) atoms to form distorted OSr4Ru2 octahedra that share corners with two equivalent O(4)Sr4Ru2 octahedra, corners with two equivalent O(1)Sr5Mn octahedra, corners with four equivalent O(5)Sr4MnRu octahedra, corners with four equivalent O(2)Sr5Ru octahedra, corners with six equivalent O(3)Sr4Mn2 octahedra,  an edgeedge with one O(3)Sr4Mn2 octahedra, edges with two equivalent O(4)Sr4Ru2 octahedra, faces with two equivalent O(5)Sr4MnRu octahedra, faces with two equivalent O(2)Sr5Ru octahedra, and faces with four equivalent O(4)Sr4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the fifth O site, O(5) is bonded to four equivalent Sr(3), one Mn(1), and one Ru(1) atom to form distorted OSr4MnRu octahedra that share  a cornercorner with one O(1)Sr5Mn octahedra,  a cornercorner with one O(2)Sr5Ru octahedra, corners with four equivalent O(5)Sr4MnRu octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, corners with eight equivalent O(4)Sr4Ru2 octahedra, edges with four equivalent O(5)Sr4MnRu octahedra, faces with four equivalent O(3)Sr4Mn2 octahedra, and faces with four equivalent O(4)Sr4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3MnRuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.607
_cell_length_b   10.607
_cell_length_c   10.607
_cell_angle_alpha   158.529
_cell_angle_beta   158.529
_cell_angle_gamma   30.548
_symmetry_Int_Tables_number   1
_cell_volume   159.805
_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  0.686  0.686  0.000  1.0
  Sr  Sr1  1  0.319  0.319  0.000  1.0
  Sr  Sr2  1  0.493  0.493  0.000  1.0
  Mn  Mn3  1  0.900  0.900  0.000  1.0
  Ru  Ru4  1  0.097  0.097  0.000  1.0
  O  O5  1  0.806  0.806  0.000  1.0
  O  O6  1  0.195  0.195  0.000  1.0
  O  O7  1  0.904  0.404  0.500  1.0
  O  O8  1  0.404  0.904  0.500  1.0
  O  O9  1  0.098  0.598  0.500  1.0
  O  O10  1  0.598  0.098  0.500  1.0
  O  O11  1  1.000  1.000  0.000  1.0
[/CIF]
.