The material structure described by SrCaCuO3 crystallizes in the orthorhombic Imm2 space group. Sr(1) is bonded to one O(1), two equivalent O(3), and four equivalent O(2) atoms to form a mixture of distorted corner, face, and edge-sharing SrO7 pentagonal bipyramids. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Ca(1), and one Cu(1) atom to form OSrCa4Cu octahedra that share  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(1)SrCa4Cu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(1)SrCa4Cu octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form OSr2Ca2Cu2 octahedra that share corners with two equivalent O(3)Sr2Ca2Cu2 octahedra, corners with six equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(1)SrCa4Cu octahedra, edges with two equivalent O(3)Sr2Ca2Cu2 octahedra, faces with two equivalent O(2)Sr4CaCu octahedra, and faces with two equivalent O(1)SrCa4Cu octahedra. The corner-sharing octahedral tilt angles range from 5-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   6.742
_cell_angle_alpha   150.558
_cell_angle_beta   146.192
_cell_angle_gamma   45.432
_symmetry_Int_Tables_number   1
_cell_volume   83.537
_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  0.149  0.649  0.500  1.0
  Ca  Ca1  1  0.853  0.353  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  O  O3  1  0.345  0.845  0.500  1.0
  O  O4  1  0.660  0.160  0.500  1.0
  O  O5  1  0.993  0.993  0.000  1.0
[/CIF]
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The material structure described by SrCaCuO3 crystallizes in the orthorhombic Imm2 space group. Sr(1) is bonded to one O(1), two equivalent O(3), and four equivalent O(2) atoms to form a mixture of distorted corner, face, and edge-sharing SrO7 pentagonal bipyramids. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Ca(1), and one Cu(1) atom to form OSrCa4Cu octahedra that share  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(1)SrCa4Cu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(1)SrCa4Cu octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form OSr2Ca2Cu2 octahedra that share corners with two equivalent O(3)Sr2Ca2Cu2 octahedra, corners with six equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(1)SrCa4Cu octahedra, edges with two equivalent O(3)Sr2Ca2Cu2 octahedra, faces with two equivalent O(2)Sr4CaCu octahedra, and faces with two equivalent O(1)SrCa4Cu octahedra. The corner-sharing octahedral tilt angles range from 5-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   6.742
_cell_angle_alpha   150.558
_cell_angle_beta   146.192
_cell_angle_gamma   45.432
_symmetry_Int_Tables_number   1
_cell_volume   83.537
_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  0.149  0.649  0.500  1.0
  Ca  Ca1  1  0.853  0.353  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  O  O3  1  0.345  0.845  0.500  1.0
  O  O4  1  0.660  0.160  0.500  1.0
  O  O5  1  0.993  0.993  0.000  1.0
[/CIF]
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