The material described by Sr3Ca(CuO2)4 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(5) atoms. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(4), one O(5), and two equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) 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(2)Sr4Cu2 octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2Cu2 octahedra, corners with four equivalent O(4)Sr4Cu2 octahedra,  an edgeedge with one O(2)Sr4Cu2 octahedra, edges with three equivalent O(1)Sr2Ca2Cu2 octahedra, faces with two equivalent O(3)Ca4Cu2 octahedra, and faces with two equivalent O(4)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Cu(2) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr2Ca2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra, corners with four equivalent O(4)Sr4Cu2 octahedra, corners with four equivalent O(5)Sr4Cu2 octahedra,  an edgeedge with one O(1)Sr2Ca2Cu2 octahedra, edges with three equivalent O(2)Sr4Cu2 octahedra, faces with two equivalent O(4)Sr4Cu2 octahedra, and faces with two equivalent O(5)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(4)Sr4Cu2 octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with eight equivalent O(1)Sr2Ca2Cu2 octahedra, edges with four equivalent O(3)Ca4Cu2 octahedra, and faces with four equivalent O(1)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Cu(1), and one Cu(2) atom to form OSr4Cu2 octahedra that share  a cornercorner with one O(3)Ca4Cu2 octahedra,  a cornercorner with one O(5)Sr4Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra, corners with four equivalent O(4)Sr4Cu2 octahedra, edges with four equivalent O(4)Sr4Cu2 octahedra, faces with two equivalent O(1)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to four equivalent Sr(2) and two equivalent Cu(2) atoms to form a mixture of corner, face, and edge-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Sr3Ca(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.424
_cell_length_b   3.948
_cell_length_c   15.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.020
_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  0.248  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.500  0.500  0.752  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.877  1.0
  Cu  Cu5  1  0.000  0.000  0.123  1.0
  Cu  Cu6  1  0.000  0.000  0.374  1.0
  Cu  Cu7  1  0.000  0.000  0.626  1.0
  O  O8  1  0.000  0.500  0.882  1.0
  O  O9  1  0.000  0.500  0.118  1.0
  O  O10  1  0.000  0.500  0.374  1.0
  O  O11  1  0.000  0.500  0.626  1.0
  O  O12  1  0.000  0.000  0.000  1.0
  O  O13  1  0.000  0.000  0.248  1.0
  O  O14  1  0.000  0.000  0.500  1.0
  O  O15  1  0.000  0.000  0.752  1.0
[/CIF]
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The material described by Sr3Ca(CuO2)4 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(5) atoms. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(4), one O(5), and two equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) 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(2)Sr4Cu2 octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2Cu2 octahedra, corners with four equivalent O(4)Sr4Cu2 octahedra,  an edgeedge with one O(2)Sr4Cu2 octahedra, edges with three equivalent O(1)Sr2Ca2Cu2 octahedra, faces with two equivalent O(3)Ca4Cu2 octahedra, and faces with two equivalent O(4)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Cu(2) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr2Ca2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra, corners with four equivalent O(4)Sr4Cu2 octahedra, corners with four equivalent O(5)Sr4Cu2 octahedra,  an edgeedge with one O(1)Sr2Ca2Cu2 octahedra, edges with three equivalent O(2)Sr4Cu2 octahedra, faces with two equivalent O(4)Sr4Cu2 octahedra, and faces with two equivalent O(5)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(4)Sr4Cu2 octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with eight equivalent O(1)Sr2Ca2Cu2 octahedra, edges with four equivalent O(3)Ca4Cu2 octahedra, and faces with four equivalent O(1)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Cu(1), and one Cu(2) atom to form OSr4Cu2 octahedra that share  a cornercorner with one O(3)Ca4Cu2 octahedra,  a cornercorner with one O(5)Sr4Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra, corners with four equivalent O(4)Sr4Cu2 octahedra, edges with four equivalent O(4)Sr4Cu2 octahedra, faces with two equivalent O(1)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to four equivalent Sr(2) and two equivalent Cu(2) atoms to form a mixture of corner, face, and edge-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Sr3Ca(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.424
_cell_length_b   3.948
_cell_length_c   15.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.020
_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  0.248  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.500  0.500  0.752  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.877  1.0
  Cu  Cu5  1  0.000  0.000  0.123  1.0
  Cu  Cu6  1  0.000  0.000  0.374  1.0
  Cu  Cu7  1  0.000  0.000  0.626  1.0
  O  O8  1  0.000  0.500  0.882  1.0
  O  O9  1  0.000  0.500  0.118  1.0
  O  O10  1  0.000  0.500  0.374  1.0
  O  O11  1  0.000  0.500  0.626  1.0
  O  O12  1  0.000  0.000  0.000  1.0
  O  O13  1  0.000  0.000  0.248  1.0
  O  O14  1  0.000  0.000  0.500  1.0
  O  O15  1  0.000  0.000  0.752  1.0
[/CIF]
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