The material structure described by Ca5Bi6(O2Cl3)4 is Esseneite-like structured and crystallizes in the orthorhombic Immm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second Ca site, Ca(2) is bonded to one Cl(5), one Cl(6), two equivalent Cl(2), and two equivalent Cl(4) atoms to form a mixture of edge and corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third Ca site, Ca(3) is bonded to two equivalent Cl(3), two equivalent Cl(4), and two equivalent Cl(6) atoms to form a mixture of edge and corner-sharing CaCl6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and one Cl(1) atom. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and two equivalent Cl(1) atoms. O(1) is bonded to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(6) is bonded in a square co-planar geometry to two equivalent Ca(2) and two equivalent Ca(3) atoms. In the second Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. In the third Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Ca(2) atom. In the fourth Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one Ca(3) and two equivalent Ca(1) atoms. In the fifth Cl site, Cl(4) is bonded in a T-shaped geometry to one Ca(3) and two equivalent Ca(2) atoms. In the sixth Cl site, Cl(5) is bonded in a linear geometry to two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca5Bi6(Cl3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.742
_cell_length_b   12.742
_cell_length_c   12.742
_cell_angle_alpha   154.749
_cell_angle_beta   127.810
_cell_angle_gamma   58.836
_symmetry_Int_Tables_number   1
_cell_volume   693.005
_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
  Ca  Ca0  1  0.808  0.308  0.500  1.0
  Ca  Ca1  1  0.192  0.692  0.500  1.0
  Ca  Ca2  1  0.731  0.500  0.231  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  Ca  Ca4  1  0.269  0.500  0.769  1.0
  Bi  Bi5  1  0.059  0.804  0.256  1.0
  Bi  Bi6  1  0.302  0.302  0.000  1.0
  Bi  Bi7  1  0.548  0.804  0.744  1.0
  Bi  Bi8  1  0.452  0.196  0.256  1.0
  Bi  Bi9  1  0.698  0.698  0.000  1.0
  Bi  Bi10  1  0.941  0.196  0.744  1.0
  Cl  Cl11  1  0.631  0.131  0.500  1.0
  Cl  Cl12  1  0.888  0.622  0.265  1.0
  Cl  Cl13  1  0.125  0.125  0.000  1.0
  Cl  Cl14  1  0.357  0.622  0.735  1.0
  Cl  Cl15  1  0.643  0.378  0.265  1.0
  Cl  Cl16  1  0.875  0.875  0.000  1.0
  Cl  Cl17  1  0.112  0.378  0.735  1.0
  Cl  Cl18  1  0.369  0.869  0.500  1.0
  Cl  Cl19  1  0.239  0.000  0.239  1.0
  Cl  Cl20  1  0.500  0.500  0.000  1.0
  Cl  Cl21  1  0.761  0.000  0.761  1.0
  Cl  Cl22  1  0.000  0.500  0.500  1.0
  O  O23  1  0.623  0.995  0.116  1.0
  O  O24  1  0.879  0.507  0.884  1.0
  O  O25  1  0.121  0.005  0.628  1.0
  O  O26  1  0.377  0.493  0.372  1.0
  O  O27  1  0.623  0.507  0.628  1.0
  O  O28  1  0.879  0.995  0.372  1.0
  O  O29  1  0.121  0.493  0.116  1.0
  O  O30  1  0.377  0.005  0.884  1.0
[/CIF]
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The material structure described by Ca5Bi6(O2Cl3)4 is Esseneite-like structured and crystallizes in the orthorhombic Immm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second Ca site, Ca(2) is bonded to one Cl(5), one Cl(6), two equivalent Cl(2), and two equivalent Cl(4) atoms to form a mixture of edge and corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third Ca site, Ca(3) is bonded to two equivalent Cl(3), two equivalent Cl(4), and two equivalent Cl(6) atoms to form a mixture of edge and corner-sharing CaCl6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and one Cl(1) atom. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and two equivalent Cl(1) atoms. O(1) is bonded to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(6) is bonded in a square co-planar geometry to two equivalent Ca(2) and two equivalent Ca(3) atoms. In the second Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. In the third Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Ca(2) atom. In the fourth Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one Ca(3) and two equivalent Ca(1) atoms. In the fifth Cl site, Cl(4) is bonded in a T-shaped geometry to one Ca(3) and two equivalent Ca(2) atoms. In the sixth Cl site, Cl(5) is bonded in a linear geometry to two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca5Bi6(Cl3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.742
_cell_length_b   12.742
_cell_length_c   12.742
_cell_angle_alpha   154.749
_cell_angle_beta   127.810
_cell_angle_gamma   58.836
_symmetry_Int_Tables_number   1
_cell_volume   693.005
_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
  Ca  Ca0  1  0.808  0.308  0.500  1.0
  Ca  Ca1  1  0.192  0.692  0.500  1.0
  Ca  Ca2  1  0.731  0.500  0.231  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  Ca  Ca4  1  0.269  0.500  0.769  1.0
  Bi  Bi5  1  0.059  0.804  0.256  1.0
  Bi  Bi6  1  0.302  0.302  0.000  1.0
  Bi  Bi7  1  0.548  0.804  0.744  1.0
  Bi  Bi8  1  0.452  0.196  0.256  1.0
  Bi  Bi9  1  0.698  0.698  0.000  1.0
  Bi  Bi10  1  0.941  0.196  0.744  1.0
  Cl  Cl11  1  0.631  0.131  0.500  1.0
  Cl  Cl12  1  0.888  0.622  0.265  1.0
  Cl  Cl13  1  0.125  0.125  0.000  1.0
  Cl  Cl14  1  0.357  0.622  0.735  1.0
  Cl  Cl15  1  0.643  0.378  0.265  1.0
  Cl  Cl16  1  0.875  0.875  0.000  1.0
  Cl  Cl17  1  0.112  0.378  0.735  1.0
  Cl  Cl18  1  0.369  0.869  0.500  1.0
  Cl  Cl19  1  0.239  0.000  0.239  1.0
  Cl  Cl20  1  0.500  0.500  0.000  1.0
  Cl  Cl21  1  0.761  0.000  0.761  1.0
  Cl  Cl22  1  0.000  0.500  0.500  1.0
  O  O23  1  0.623  0.995  0.116  1.0
  O  O24  1  0.879  0.507  0.884  1.0
  O  O25  1  0.121  0.005  0.628  1.0
  O  O26  1  0.377  0.493  0.372  1.0
  O  O27  1  0.623  0.507  0.628  1.0
  O  O28  1  0.879  0.995  0.372  1.0
  O  O29  1  0.121  0.493  0.116  1.0
  O  O30  1  0.377  0.005  0.884  1.0
[/CIF]
.