The structure described by Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Pr(1) is bonded in a 12-coordinate geometry to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(3) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(3), one Pr(1), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OSr3PrMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(2), two equivalent Pr(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Pr(1), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Pr(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3PrMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   7.715
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.283
_symmetry_Int_Tables_number   1
_cell_volume   235.103
_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  0.495  0.505  0.000  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.001  0.999  0.000  1.0
  Pr  Pr3  1  0.006  0.994  0.500  1.0
  Mn  Mn4  1  0.501  0.001  0.750  1.0
  Mn  Mn5  1  0.999  0.499  0.250  1.0
  Mn  Mn6  1  0.999  0.499  0.750  1.0
  Mn  Mn7  1  0.501  0.001  0.250  1.0
  O  O8  1  0.755  0.755  0.260  1.0
  O  O9  1  0.245  0.245  0.740  1.0
  O  O10  1  0.755  0.755  0.740  1.0
  O  O11  1  0.245  0.245  0.260  1.0
  O  O12  1  0.964  0.469  0.000  1.0
  O  O13  1  0.454  0.967  0.500  1.0
  O  O14  1  0.033  0.546  0.500  1.0
  O  O15  1  0.531  0.036  0.000  1.0
  O  O16  1  0.757  0.243  0.707  1.0
  O  O17  1  0.251  0.749  0.220  1.0
  O  O18  1  0.757  0.243  0.293  1.0
  O  O19  1  0.251  0.749  0.780  1.0
[/CIF]
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The structure described by Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Pr(1) is bonded in a 12-coordinate geometry to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(3) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(3), one Pr(1), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OSr3PrMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(2), two equivalent Pr(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Pr(1), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Pr(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3PrMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   7.715
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.283
_symmetry_Int_Tables_number   1
_cell_volume   235.103
_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  0.495  0.505  0.000  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.001  0.999  0.000  1.0
  Pr  Pr3  1  0.006  0.994  0.500  1.0
  Mn  Mn4  1  0.501  0.001  0.750  1.0
  Mn  Mn5  1  0.999  0.499  0.250  1.0
  Mn  Mn6  1  0.999  0.499  0.750  1.0
  Mn  Mn7  1  0.501  0.001  0.250  1.0
  O  O8  1  0.755  0.755  0.260  1.0
  O  O9  1  0.245  0.245  0.740  1.0
  O  O10  1  0.755  0.755  0.740  1.0
  O  O11  1  0.245  0.245  0.260  1.0
  O  O12  1  0.964  0.469  0.000  1.0
  O  O13  1  0.454  0.967  0.500  1.0
  O  O14  1  0.033  0.546  0.500  1.0
  O  O15  1  0.531  0.036  0.000  1.0
  O  O16  1  0.757  0.243  0.707  1.0
  O  O17  1  0.251  0.749  0.220  1.0
  O  O18  1  0.757  0.243  0.293  1.0
  O  O19  1  0.251  0.749  0.780  1.0
[/CIF]
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