The material described by Sr5CaCu4(BiO2)4 crystallizes in the monoclinic P2/m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to one Bi(2), two equivalent Bi(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one Bi(1), two equivalent Bi(2), two equivalent O(1), and two equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Bi(1), and two equivalent Bi(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one Bi(2), and two equivalent Bi(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Cu(1), and one Cu(2) atom to form a mixture of face, corner, and edge-sharing OSr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Cu(1), and one Cu(2) atom to form a mixture of face, corner, and edge-sharing OSr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr5CaCu4(BiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.687
_cell_length_c   14.651
_cell_angle_alpha   79.265
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   463.618
_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  0.393  0.722  1.0
  Sr  Sr1  1  0.500  0.607  0.278  1.0
  Sr  Sr2  1  0.000  0.110  0.278  1.0
  Sr  Sr3  1  0.000  0.890  0.722  1.0
  Sr  Sr4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.444  0.615  1.0
  Cu  Cu7  1  0.000  0.556  0.385  1.0
  Cu  Cu8  1  0.500  0.055  0.385  1.0
  Cu  Cu9  1  0.500  0.945  0.615  1.0
  Bi  Bi10  1  0.000  0.205  0.911  1.0
  Bi  Bi11  1  0.000  0.795  0.089  1.0
  Bi  Bi12  1  0.500  0.115  0.088  1.0
  Bi  Bi13  1  0.500  0.885  0.912  1.0
  O  O14  1  0.747  0.194  0.621  1.0
  O  O15  1  0.747  0.806  0.379  1.0
  O  O16  1  0.253  0.806  0.379  1.0
  O  O17  1  0.253  0.194  0.621  1.0
  O  O18  1  0.254  0.691  0.616  1.0
  O  O19  1  0.254  0.309  0.384  1.0
  O  O20  1  0.746  0.309  0.384  1.0
  O  O21  1  0.746  0.691  0.616  1.0
[/CIF]
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The material described by Sr5CaCu4(BiO2)4 crystallizes in the monoclinic P2/m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to one Bi(2), two equivalent Bi(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one Bi(1), two equivalent Bi(2), two equivalent O(1), and two equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Bi(1), and two equivalent Bi(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one Bi(2), and two equivalent Bi(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Cu(1), and one Cu(2) atom to form a mixture of face, corner, and edge-sharing OSr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Cu(1), and one Cu(2) atom to form a mixture of face, corner, and edge-sharing OSr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr5CaCu4(BiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.687
_cell_length_c   14.651
_cell_angle_alpha   79.265
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   463.618
_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  0.393  0.722  1.0
  Sr  Sr1  1  0.500  0.607  0.278  1.0
  Sr  Sr2  1  0.000  0.110  0.278  1.0
  Sr  Sr3  1  0.000  0.890  0.722  1.0
  Sr  Sr4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.444  0.615  1.0
  Cu  Cu7  1  0.000  0.556  0.385  1.0
  Cu  Cu8  1  0.500  0.055  0.385  1.0
  Cu  Cu9  1  0.500  0.945  0.615  1.0
  Bi  Bi10  1  0.000  0.205  0.911  1.0
  Bi  Bi11  1  0.000  0.795  0.089  1.0
  Bi  Bi12  1  0.500  0.115  0.088  1.0
  Bi  Bi13  1  0.500  0.885  0.912  1.0
  O  O14  1  0.747  0.194  0.621  1.0
  O  O15  1  0.747  0.806  0.379  1.0
  O  O16  1  0.253  0.806  0.379  1.0
  O  O17  1  0.253  0.194  0.621  1.0
  O  O18  1  0.254  0.691  0.616  1.0
  O  O19  1  0.254  0.309  0.384  1.0
  O  O20  1  0.746  0.309  0.384  1.0
  O  O21  1  0.746  0.691  0.616  1.0
[/CIF]
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