The material described by Sr2Ca2Cu3BiO8 crystallizes in the triclinic P-1 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), two equivalent O(3), and two equivalent O(4) atoms. In the second Sr site, Sr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) 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. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Bi(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two Sr(1,1); two Ca(1,1); one Cu(2); and one Bi(1) atom to form distorted OSr2Ca2CuBi octahedra that share corners with four equivalent O(2)Sr2Ca2Cu2 octahedra, corners with four equivalent O(3)Sr2Ca2CuBi octahedra, corners with six equivalent O(1)Sr2Ca2CuBi octahedra, edges with four equivalent O(4)Sr2Ca2Cu2 octahedra, faces with two equivalent O(2)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(3)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the second O site, O(2) is bonded to two Sr(1,1); two Ca(1,1); one Cu(1); and one Cu(2) atom to form OSr2Ca2Cu2 octahedra that share corners with four equivalent O(4)Sr2Ca2Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2CuBi octahedra, corners with six equivalent O(2)Sr2Ca2Cu2 octahedra, edges with four equivalent O(3)Sr2Ca2CuBi octahedra, faces with two equivalent O(4)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(1)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two Sr(1,1); two Ca(1,1); one Cu(3); and one Bi(1) atom to form distorted OSr2Ca2CuBi octahedra that share corners with four equivalent O(4)Sr2Ca2Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2CuBi octahedra, corners with six equivalent O(3)Sr2Ca2CuBi octahedra, edges with four equivalent O(2)Sr2Ca2Cu2 octahedra, faces with two equivalent O(4)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(1)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the fourth O site, O(4) is bonded to two Sr(1,1); two Ca(1,1); one Cu(1); and one Cu(3) atom to form OSr2Ca2Cu2 octahedra that share corners with four equivalent O(2)Sr2Ca2Cu2 octahedra, corners with four equivalent O(3)Sr2Ca2CuBi octahedra, corners with six equivalent O(4)Sr2Ca2Cu2 octahedra, edges with four equivalent O(1)Sr2Ca2CuBi octahedra, faces with two equivalent O(2)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(3)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Sr2Ca2Cu3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.622
_cell_length_b   6.689
_cell_length_c   6.685
_cell_angle_alpha   75.784
_cell_angle_beta   60.276
_cell_angle_gamma   60.266
_symmetry_Int_Tables_number   1
_cell_volume   223.299
_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  0.000  1.000  1.000  1.0
  Sr  Sr1  1  0.500  0.000  1.000  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  1.000  0.500  1.000  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.000  1.000  0.500  1.0
  Bi  Bi7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.493  0.235  0.278  1.0
  O  O9  1  0.243  0.263  0.751  1.0
  O  O10  1  0.229  0.765  0.278  1.0
  O  O11  1  0.006  0.740  0.749  1.0
  O  O12  1  0.994  0.260  0.251  1.0
  O  O13  1  0.771  0.235  0.722  1.0
  O  O14  1  0.757  0.737  0.249  1.0
  O  O15  1  0.507  0.765  0.722  1.0
[/CIF]
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The material described by Sr2Ca2Cu3BiO8 crystallizes in the triclinic P-1 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), two equivalent O(3), and two equivalent O(4) atoms. In the second Sr site, Sr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) 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. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Bi(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two Sr(1,1); two Ca(1,1); one Cu(2); and one Bi(1) atom to form distorted OSr2Ca2CuBi octahedra that share corners with four equivalent O(2)Sr2Ca2Cu2 octahedra, corners with four equivalent O(3)Sr2Ca2CuBi octahedra, corners with six equivalent O(1)Sr2Ca2CuBi octahedra, edges with four equivalent O(4)Sr2Ca2Cu2 octahedra, faces with two equivalent O(2)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(3)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the second O site, O(2) is bonded to two Sr(1,1); two Ca(1,1); one Cu(1); and one Cu(2) atom to form OSr2Ca2Cu2 octahedra that share corners with four equivalent O(4)Sr2Ca2Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2CuBi octahedra, corners with six equivalent O(2)Sr2Ca2Cu2 octahedra, edges with four equivalent O(3)Sr2Ca2CuBi octahedra, faces with two equivalent O(4)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(1)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two Sr(1,1); two Ca(1,1); one Cu(3); and one Bi(1) atom to form distorted OSr2Ca2CuBi octahedra that share corners with four equivalent O(4)Sr2Ca2Cu2 octahedra, corners with four equivalent O(1)Sr2Ca2CuBi octahedra, corners with six equivalent O(3)Sr2Ca2CuBi octahedra, edges with four equivalent O(2)Sr2Ca2Cu2 octahedra, faces with two equivalent O(4)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(1)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the fourth O site, O(4) is bonded to two Sr(1,1); two Ca(1,1); one Cu(1); and one Cu(3) atom to form OSr2Ca2Cu2 octahedra that share corners with four equivalent O(2)Sr2Ca2Cu2 octahedra, corners with four equivalent O(3)Sr2Ca2CuBi octahedra, corners with six equivalent O(4)Sr2Ca2Cu2 octahedra, edges with four equivalent O(1)Sr2Ca2CuBi octahedra, faces with two equivalent O(2)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(3)Sr2Ca2CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Sr2Ca2Cu3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.622
_cell_length_b   6.689
_cell_length_c   6.685
_cell_angle_alpha   75.784
_cell_angle_beta   60.276
_cell_angle_gamma   60.266
_symmetry_Int_Tables_number   1
_cell_volume   223.299
_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  0.000  1.000  1.000  1.0
  Sr  Sr1  1  0.500  0.000  1.000  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  1.000  0.500  1.000  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.000  1.000  0.500  1.0
  Bi  Bi7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.493  0.235  0.278  1.0
  O  O9  1  0.243  0.263  0.751  1.0
  O  O10  1  0.229  0.765  0.278  1.0
  O  O11  1  0.006  0.740  0.749  1.0
  O  O12  1  0.994  0.260  0.251  1.0
  O  O13  1  0.771  0.235  0.722  1.0
  O  O14  1  0.757  0.737  0.249  1.0
  O  O15  1  0.507  0.765  0.722  1.0
[/CIF]
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