The material described by Rb3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to four equivalent Cl(1) and five equivalent Cl(2) atoms. In the second Rb site, Rb(2) is bonded to four equivalent Cl(3) and eight equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with four equivalent Rb(2)Cl12 cuboctahedra, faces with four equivalent Rb(2)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with five equivalent Ca(1)Cl6 octahedra and faces with four equivalent Rb(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Ca(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClRb4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to five equivalent Rb(1) and one Ca(1) atom. In the third Cl site, Cl(3) is bonded in a distorted linear geometry to four equivalent Rb(2) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3Ca2Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.106
_cell_length_b   14.106
_cell_length_c   14.106
_cell_angle_alpha   158.111
_cell_angle_beta   158.111
_cell_angle_gamma   31.151
_symmetry_Int_Tables_number   1
_cell_volume   389.878
_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
  Rb  Rb0  1  0.317  0.317  0.000  1.0
  Rb  Rb1  1  0.683  0.683  0.000  1.0
  Rb  Rb2  1  0.500  0.500  0.000  1.0
  Ca  Ca3  1  0.100  0.100  0.000  1.0
  Ca  Ca4  1  0.900  0.900  0.000  1.0
  Cl  Cl5  1  0.596  0.096  0.500  1.0
  Cl  Cl6  1  0.404  0.904  0.500  1.0
  Cl  Cl7  1  0.096  0.596  0.500  1.0
  Cl  Cl8  1  0.904  0.404  0.500  1.0
  Cl  Cl9  1  0.199  0.199  0.000  1.0
  Cl  Cl10  1  0.801  0.801  0.000  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Rb3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to four equivalent Cl(1) and five equivalent Cl(2) atoms. In the second Rb site, Rb(2) is bonded to four equivalent Cl(3) and eight equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with four equivalent Rb(2)Cl12 cuboctahedra, faces with four equivalent Rb(2)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with five equivalent Ca(1)Cl6 octahedra and faces with four equivalent Rb(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Ca(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClRb4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to five equivalent Rb(1) and one Ca(1) atom. In the third Cl site, Cl(3) is bonded in a distorted linear geometry to four equivalent Rb(2) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3Ca2Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.106
_cell_length_b   14.106
_cell_length_c   14.106
_cell_angle_alpha   158.111
_cell_angle_beta   158.111
_cell_angle_gamma   31.151
_symmetry_Int_Tables_number   1
_cell_volume   389.878
_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
  Rb  Rb0  1  0.317  0.317  0.000  1.0
  Rb  Rb1  1  0.683  0.683  0.000  1.0
  Rb  Rb2  1  0.500  0.500  0.000  1.0
  Ca  Ca3  1  0.100  0.100  0.000  1.0
  Ca  Ca4  1  0.900  0.900  0.000  1.0
  Cl  Cl5  1  0.596  0.096  0.500  1.0
  Cl  Cl6  1  0.404  0.904  0.500  1.0
  Cl  Cl7  1  0.096  0.596  0.500  1.0
  Cl  Cl8  1  0.904  0.404  0.500  1.0
  Cl  Cl9  1  0.199  0.199  0.000  1.0
  Cl  Cl10  1  0.801  0.801  0.000  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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