The structure described by Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), and three equivalent Cl(6) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), two equivalent Cl(3), and two equivalent Cl(5) atoms to form corner-sharing NbCl5 square pyramids. In the second Nb site, Nb(2) is bonded to one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted corner-sharing NbCl5 square pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl(6) is bonded to three equivalent Rb(1) and one Nb(2) atom to form a mixture of edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl site, Cl(1) is bonded in a trigonal planar geometry to two equivalent Rb(1) and one Nb(1) atom. In the third Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fourth Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Rb(1), one Nb(1), and one Nb(2) atom. In the fifth Cl site, Cl(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1) and two equivalent Nb(2) atoms. In the sixth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2(NbCl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.974
_cell_length_b   9.974
_cell_length_c   9.805
_cell_angle_alpha   76.371
_cell_angle_beta   76.371
_cell_angle_gamma   116.113
_symmetry_Int_Tables_number   1
_cell_volume   784.084
_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
  Rb  Rb0  1  0.052  0.735  0.821  1.0
  Rb  Rb1  1  0.265  0.948  0.179  1.0
  Rb  Rb2  1  0.948  0.265  0.179  1.0
  Rb  Rb3  1  0.735  0.052  0.821  1.0
  Nb  Nb4  1  0.611  0.611  0.631  1.0
  Nb  Nb5  1  0.389  0.389  0.369  1.0
  Nb  Nb6  1  0.453  0.279  0.640  1.0
  Nb  Nb7  1  0.721  0.547  0.360  1.0
  Nb  Nb8  1  0.547  0.721  0.360  1.0
  Nb  Nb9  1  0.279  0.453  0.640  1.0
  Cl  Cl10  1  0.749  0.749  0.792  1.0
  Cl  Cl11  1  0.251  0.251  0.208  1.0
  Cl  Cl12  1  0.820  0.820  0.171  1.0
  Cl  Cl13  1  0.180  0.180  0.829  1.0
  Cl  Cl14  1  0.108  0.315  0.510  1.0
  Cl  Cl15  1  0.685  0.892  0.490  1.0
  Cl  Cl16  1  0.892  0.685  0.490  1.0
  Cl  Cl17  1  0.315  0.108  0.510  1.0
  Cl  Cl18  1  0.294  0.706  0.500  1.0
  Cl  Cl19  1  0.706  0.294  0.500  1.0
  Cl  Cl20  1  0.426  0.631  0.182  1.0
  Cl  Cl21  1  0.369  0.574  0.818  1.0
  Cl  Cl22  1  0.574  0.369  0.818  1.0
  Cl  Cl23  1  0.631  0.426  0.182  1.0
  Cl  Cl24  1  0.392  1.000  0.819  1.0
  Cl  Cl25  1  0.000  0.608  0.181  1.0
  Cl  Cl26  1  0.608  0.000  0.181  1.0
  Cl  Cl27  1  1.000  0.392  0.819  1.0
[/CIF]
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The structure described by Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), and three equivalent Cl(6) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), two equivalent Cl(3), and two equivalent Cl(5) atoms to form corner-sharing NbCl5 square pyramids. In the second Nb site, Nb(2) is bonded to one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted corner-sharing NbCl5 square pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl(6) is bonded to three equivalent Rb(1) and one Nb(2) atom to form a mixture of edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl site, Cl(1) is bonded in a trigonal planar geometry to two equivalent Rb(1) and one Nb(1) atom. In the third Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fourth Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Rb(1), one Nb(1), and one Nb(2) atom. In the fifth Cl site, Cl(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1) and two equivalent Nb(2) atoms. In the sixth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2(NbCl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.974
_cell_length_b   9.974
_cell_length_c   9.805
_cell_angle_alpha   76.371
_cell_angle_beta   76.371
_cell_angle_gamma   116.113
_symmetry_Int_Tables_number   1
_cell_volume   784.084
_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
  Rb  Rb0  1  0.052  0.735  0.821  1.0
  Rb  Rb1  1  0.265  0.948  0.179  1.0
  Rb  Rb2  1  0.948  0.265  0.179  1.0
  Rb  Rb3  1  0.735  0.052  0.821  1.0
  Nb  Nb4  1  0.611  0.611  0.631  1.0
  Nb  Nb5  1  0.389  0.389  0.369  1.0
  Nb  Nb6  1  0.453  0.279  0.640  1.0
  Nb  Nb7  1  0.721  0.547  0.360  1.0
  Nb  Nb8  1  0.547  0.721  0.360  1.0
  Nb  Nb9  1  0.279  0.453  0.640  1.0
  Cl  Cl10  1  0.749  0.749  0.792  1.0
  Cl  Cl11  1  0.251  0.251  0.208  1.0
  Cl  Cl12  1  0.820  0.820  0.171  1.0
  Cl  Cl13  1  0.180  0.180  0.829  1.0
  Cl  Cl14  1  0.108  0.315  0.510  1.0
  Cl  Cl15  1  0.685  0.892  0.490  1.0
  Cl  Cl16  1  0.892  0.685  0.490  1.0
  Cl  Cl17  1  0.315  0.108  0.510  1.0
  Cl  Cl18  1  0.294  0.706  0.500  1.0
  Cl  Cl19  1  0.706  0.294  0.500  1.0
  Cl  Cl20  1  0.426  0.631  0.182  1.0
  Cl  Cl21  1  0.369  0.574  0.818  1.0
  Cl  Cl22  1  0.574  0.369  0.818  1.0
  Cl  Cl23  1  0.631  0.426  0.182  1.0
  Cl  Cl24  1  0.392  1.000  0.819  1.0
  Cl  Cl25  1  0.000  0.608  0.181  1.0
  Cl  Cl26  1  0.608  0.000  0.181  1.0
  Cl  Cl27  1  1.000  0.392  0.819  1.0
[/CIF]
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