The structure described by Sr2CuO3 crystallizes in the orthorhombic Immm space group. Sr(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with twelve equivalent O(2)Sr5Cu octahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(2)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to five equivalent Sr(1) and one Cu(1) atom to form OSr5Cu octahedra that share corners with five equivalent O(2)Sr5Cu octahedra, corners with six equivalent O(1)Sr4Cu2 octahedra, edges with eight equivalent O(2)Sr5Cu octahedra, and faces with two equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Sr2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.517
_cell_length_b   3.928
_cell_length_c   6.837
_cell_angle_alpha   106.695
_cell_angle_beta   104.904
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.134
_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  0.647  0.147  0.294  1.0
  Sr  Sr1  1  0.353  0.853  0.706  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.846  0.346  0.692  1.0
  O  O5  1  0.154  0.654  0.308  1.0
[/CIF]
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The structure described by Sr2CuO3 crystallizes in the orthorhombic Immm space group. Sr(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with twelve equivalent O(2)Sr5Cu octahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(2)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to five equivalent Sr(1) and one Cu(1) atom to form OSr5Cu octahedra that share corners with five equivalent O(2)Sr5Cu octahedra, corners with six equivalent O(1)Sr4Cu2 octahedra, edges with eight equivalent O(2)Sr5Cu octahedra, and faces with two equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Sr2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.517
_cell_length_b   3.928
_cell_length_c   6.837
_cell_angle_alpha   106.695
_cell_angle_beta   104.904
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.134
_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  0.647  0.147  0.294  1.0
  Sr  Sr1  1  0.353  0.853  0.706  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.846  0.346  0.692  1.0
  O  O5  1  0.154  0.654  0.308  1.0
[/CIF]
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