The material structure described by (Sr3Sc2O5)Fe2As2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Sc(1)AsO5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. Sc(1) is bonded to one As(1), one O(2), and four equivalent O(1) atoms to form ScAsO5 square pyramids that share corners with five equivalent Sc(1)AsO5 square pyramids, corners with four equivalent Fe(1)As4 tetrahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. Fe(1) is bonded to four equivalent As(1) atoms to form distorted FeAs4 tetrahedra that share corners with four equivalent Sc(1)AsO5 square pyramids, corners with four equivalent Fe(1)As4 tetrahedra, and edges with four equivalent Fe(1)As4 tetrahedra. As(1) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Sc(1), and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Sc2Fe2As2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   14.295
_cell_angle_alpha   98.345
_cell_angle_beta   98.345
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.863
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.634  0.634  0.268  1.0
  Sr  Sr2  1  0.366  0.366  0.732  1.0
  Sc  Sc3  1  0.929  0.929  0.858  1.0
  Sc  Sc4  1  0.071  0.071  0.142  1.0
  Fe  Fe5  1  0.250  0.750  0.500  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  As  As7  1  0.807  0.807  0.615  1.0
  As  As8  1  0.193  0.193  0.385  1.0
  O  O9  1  0.420  0.920  0.840  1.0
  O  O10  1  0.920  0.420  0.840  1.0
  O  O11  1  0.580  0.080  0.160  1.0
  O  O12  1  0.080  0.580  0.160  1.0
  O  O13  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by (Sr3Sc2O5)Fe2As2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Sc(1)AsO5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. Sc(1) is bonded to one As(1), one O(2), and four equivalent O(1) atoms to form ScAsO5 square pyramids that share corners with five equivalent Sc(1)AsO5 square pyramids, corners with four equivalent Fe(1)As4 tetrahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. Fe(1) is bonded to four equivalent As(1) atoms to form distorted FeAs4 tetrahedra that share corners with four equivalent Sc(1)AsO5 square pyramids, corners with four equivalent Fe(1)As4 tetrahedra, and edges with four equivalent Fe(1)As4 tetrahedra. As(1) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Sc(1), and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Sc2Fe2As2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   14.295
_cell_angle_alpha   98.345
_cell_angle_beta   98.345
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.863
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.634  0.634  0.268  1.0
  Sr  Sr2  1  0.366  0.366  0.732  1.0
  Sc  Sc3  1  0.929  0.929  0.858  1.0
  Sc  Sc4  1  0.071  0.071  0.142  1.0
  Fe  Fe5  1  0.250  0.750  0.500  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  As  As7  1  0.807  0.807  0.615  1.0
  As  As8  1  0.193  0.193  0.385  1.0
  O  O9  1  0.420  0.920  0.840  1.0
  O  O10  1  0.920  0.420  0.840  1.0
  O  O11  1  0.580  0.080  0.160  1.0
  O  O12  1  0.080  0.580  0.160  1.0
  O  O13  1  0.000  0.000  0.000  1.0
[/CIF]
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