The material structure described by Sr2ScFeAsO3 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) 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 four equivalent Sc(1)AsO5 square pyramids and corners with four equivalent Fe(1)As4 tetrahedra. 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(1), one Sc(1), and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms to form distorted OSr4Sc2 octahedra that share corners with two equivalent O(1)Sr4Sc2 octahedra, corners with six equivalent O(2)Sr5Sc octahedra, edges with two equivalent O(1)Sr4Sc2 octahedra, faces with two equivalent O(2)Sr5Sc octahedra, and faces with four equivalent O(1)Sr4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Sc(1) atom to form distorted OSr5Sc octahedra that share corners with four equivalent O(2)Sr5Sc octahedra, corners with twelve equivalent O(1)Sr4Sc2 octahedra, edges with eight equivalent O(2)Sr5Sc octahedra, and faces with four equivalent O(1)Sr4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the CIF card [CIF]
data_Sr2ScFeAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.127
_cell_length_b   4.127
_cell_length_c   16.335
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.248
_cell_formula_units_Z   2
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  0.250  0.250  0.802  1.0
  Sr  Sr1  1  0.750  0.750  0.198  1.0
  Sr  Sr2  1  0.250  0.250  0.583  1.0
  Sr  Sr3  1  0.750  0.750  0.417  1.0
  Sc  Sc4  1  0.750  0.750  0.688  1.0
  Sc  Sc5  1  0.250  0.250  0.312  1.0
  Fe  Fe6  1  0.250  0.750  0.000  1.0
  Fe  Fe7  1  0.750  0.250  0.000  1.0
  As  As8  1  0.750  0.750  0.901  1.0
  As  As9  1  0.250  0.250  0.099  1.0
  O  O10  1  0.250  0.750  0.707  1.0
  O  O11  1  0.750  0.250  0.707  1.0
  O  O12  1  0.750  0.250  0.293  1.0
  O  O13  1  0.250  0.750  0.293  1.0
  O  O14  1  0.750  0.750  0.565  1.0
  O  O15  1  0.250  0.250  0.435  1.0
[/CIF]
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The material structure described by Sr2ScFeAsO3 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) 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 four equivalent Sc(1)AsO5 square pyramids and corners with four equivalent Fe(1)As4 tetrahedra. 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(1), one Sc(1), and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms to form distorted OSr4Sc2 octahedra that share corners with two equivalent O(1)Sr4Sc2 octahedra, corners with six equivalent O(2)Sr5Sc octahedra, edges with two equivalent O(1)Sr4Sc2 octahedra, faces with two equivalent O(2)Sr5Sc octahedra, and faces with four equivalent O(1)Sr4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Sc(1) atom to form distorted OSr5Sc octahedra that share corners with four equivalent O(2)Sr5Sc octahedra, corners with twelve equivalent O(1)Sr4Sc2 octahedra, edges with eight equivalent O(2)Sr5Sc octahedra, and faces with four equivalent O(1)Sr4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the CIF card [CIF]
data_Sr2ScFeAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.127
_cell_length_b   4.127
_cell_length_c   16.335
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.248
_cell_formula_units_Z   2
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  0.250  0.250  0.802  1.0
  Sr  Sr1  1  0.750  0.750  0.198  1.0
  Sr  Sr2  1  0.250  0.250  0.583  1.0
  Sr  Sr3  1  0.750  0.750  0.417  1.0
  Sc  Sc4  1  0.750  0.750  0.688  1.0
  Sc  Sc5  1  0.250  0.250  0.312  1.0
  Fe  Fe6  1  0.250  0.750  0.000  1.0
  Fe  Fe7  1  0.750  0.250  0.000  1.0
  As  As8  1  0.750  0.750  0.901  1.0
  As  As9  1  0.250  0.250  0.099  1.0
  O  O10  1  0.250  0.750  0.707  1.0
  O  O11  1  0.750  0.250  0.707  1.0
  O  O12  1  0.750  0.250  0.293  1.0
  O  O13  1  0.250  0.750  0.293  1.0
  O  O14  1  0.750  0.750  0.565  1.0
  O  O15  1  0.250  0.250  0.435  1.0
[/CIF]
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