The crystal structure described by Ca5BC4Cl3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(1), and two equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. In the third Ca site, Ca(3) is bonded to one C(1), two equivalent C(2), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one B(1) atom. In the second C site, C(2) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca5BC4Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.283
_cell_length_b   7.283
_cell_length_c   18.750
_cell_angle_alpha   89.559
_cell_angle_beta   89.559
_cell_angle_gamma   149.101
_symmetry_Int_Tables_number   1
_cell_volume   510.439
_cell_formula_units_Z   2
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  0.844  0.156  0.250  1.0
  Ca  Ca1  1  0.156  0.844  0.750  1.0
  Ca  Ca2  1  0.056  0.949  0.141  1.0
  Ca  Ca3  1  0.944  0.051  0.859  1.0
  Ca  Ca4  1  0.051  0.944  0.359  1.0
  Ca  Ca5  1  0.949  0.056  0.641  1.0
  Ca  Ca6  1  0.614  0.340  0.937  1.0
  Ca  Ca7  1  0.386  0.660  0.063  1.0
  Ca  Ca8  1  0.660  0.386  0.563  1.0
  Ca  Ca9  1  0.340  0.614  0.437  1.0
  B  B10  1  0.465  0.535  0.250  1.0
  B  B11  1  0.535  0.465  0.750  1.0
  C  C12  1  0.550  0.449  0.827  1.0
  C  C13  1  0.450  0.551  0.173  1.0
  C  C14  1  0.551  0.450  0.673  1.0
  C  C15  1  0.449  0.550  0.327  1.0
  C  C16  1  0.990  0.912  0.987  1.0
  C  C17  1  0.912  0.990  0.487  1.0
  C  C18  1  0.010  0.088  0.013  1.0
  C  C19  1  0.088  0.010  0.513  1.0
  Cl  Cl20  1  0.717  0.286  0.085  1.0
  Cl  Cl21  1  0.283  0.714  0.915  1.0
  Cl  Cl22  1  0.714  0.283  0.415  1.0
  Cl  Cl23  1  0.286  0.717  0.585  1.0
  Cl  Cl24  1  0.193  0.807  0.250  1.0
  Cl  Cl25  1  0.807  0.193  0.750  1.0
[/CIF]
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The crystal structure described by Ca5BC4Cl3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(1), and two equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. In the third Ca site, Ca(3) is bonded to one C(1), two equivalent C(2), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one B(1) atom. In the second C site, C(2) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca5BC4Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.283
_cell_length_b   7.283
_cell_length_c   18.750
_cell_angle_alpha   89.559
_cell_angle_beta   89.559
_cell_angle_gamma   149.101
_symmetry_Int_Tables_number   1
_cell_volume   510.439
_cell_formula_units_Z   2
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  0.844  0.156  0.250  1.0
  Ca  Ca1  1  0.156  0.844  0.750  1.0
  Ca  Ca2  1  0.056  0.949  0.141  1.0
  Ca  Ca3  1  0.944  0.051  0.859  1.0
  Ca  Ca4  1  0.051  0.944  0.359  1.0
  Ca  Ca5  1  0.949  0.056  0.641  1.0
  Ca  Ca6  1  0.614  0.340  0.937  1.0
  Ca  Ca7  1  0.386  0.660  0.063  1.0
  Ca  Ca8  1  0.660  0.386  0.563  1.0
  Ca  Ca9  1  0.340  0.614  0.437  1.0
  B  B10  1  0.465  0.535  0.250  1.0
  B  B11  1  0.535  0.465  0.750  1.0
  C  C12  1  0.550  0.449  0.827  1.0
  C  C13  1  0.450  0.551  0.173  1.0
  C  C14  1  0.551  0.450  0.673  1.0
  C  C15  1  0.449  0.550  0.327  1.0
  C  C16  1  0.990  0.912  0.987  1.0
  C  C17  1  0.912  0.990  0.487  1.0
  C  C18  1  0.010  0.088  0.013  1.0
  C  C19  1  0.088  0.010  0.513  1.0
  Cl  Cl20  1  0.717  0.286  0.085  1.0
  Cl  Cl21  1  0.283  0.714  0.915  1.0
  Cl  Cl22  1  0.714  0.283  0.415  1.0
  Cl  Cl23  1  0.286  0.717  0.585  1.0
  Cl  Cl24  1  0.193  0.807  0.250  1.0
  Cl  Cl25  1  0.807  0.193  0.750  1.0
[/CIF]
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