The structure described by CsNb4Br11 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded to two equivalent Br(1), two equivalent Br(4), four equivalent Br(3), and four equivalent Br(5) atoms to form distorted CsBr12 cuboctahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra, corners with eight equivalent Nb(2)Br6 octahedra, and edges with two equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-52°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Br(2), one Br(4), two equivalent Br(3), and two equivalent Br(5) atoms. In the second Nb site, Nb(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form distorted NbBr6 octahedra that share corners with four equivalent Cs(1)Br12 cuboctahedra and edges with two equivalent Nb(2)Br6 octahedra. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted trigonal planar geometry to one Cs(1) and two equivalent Nb(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the fourth Br site, Br(4) is bonded to two equivalent Cs(1) and two equivalent Nb(1) atoms to form distorted corner-sharing BrCs2Nb2 trigonal pyramids. In the fifth Br site, Br(5) is bonded in a distorted L-shaped geometry to two equivalent Cs(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_CsNb4Br11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.367
_cell_length_b   7.281
_cell_length_c   17.067
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   915.395
_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
  Cs  Cs0  1  0.500  0.490  0.250  1.0
  Cs  Cs1  1  0.500  0.510  0.750  1.0
  Nb  Nb2  1  0.000  0.119  0.638  1.0
  Nb  Nb3  1  0.206  0.000  0.500  1.0
  Nb  Nb4  1  0.794  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.881  0.362  1.0
  Nb  Nb6  1  0.000  0.881  0.138  1.0
  Nb  Nb7  1  0.794  0.000  0.500  1.0
  Nb  Nb8  1  0.000  0.119  0.862  1.0
  Nb  Nb9  1  0.206  0.000  0.000  1.0
  Br  Br10  1  0.500  0.868  0.915  1.0
  Br  Br11  1  0.000  0.785  0.588  1.0
  Br  Br12  1  0.747  0.314  0.923  1.0
  Br  Br13  1  0.253  0.314  0.923  1.0
  Br  Br14  1  0.000  0.595  0.250  1.0
  Br  Br15  1  0.764  0.011  0.250  1.0
  Br  Br16  1  0.253  0.686  0.077  1.0
  Br  Br17  1  0.747  0.686  0.423  1.0
  Br  Br18  1  0.000  0.215  0.412  1.0
  Br  Br19  1  0.253  0.314  0.577  1.0
  Br  Br20  1  0.747  0.314  0.577  1.0
  Br  Br21  1  0.000  0.405  0.750  1.0
  Br  Br22  1  0.764  0.989  0.750  1.0
  Br  Br23  1  0.500  0.868  0.585  1.0
  Br  Br24  1  0.236  0.989  0.750  1.0
  Br  Br25  1  0.000  0.215  0.088  1.0
  Br  Br26  1  0.747  0.686  0.077  1.0
  Br  Br27  1  0.253  0.686  0.423  1.0
  Br  Br28  1  0.000  0.785  0.912  1.0
  Br  Br29  1  0.236  0.011  0.250  1.0
  Br  Br30  1  0.500  0.132  0.085  1.0
  Br  Br31  1  0.500  0.132  0.415  1.0
[/CIF]
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The structure described by CsNb4Br11 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded to two equivalent Br(1), two equivalent Br(4), four equivalent Br(3), and four equivalent Br(5) atoms to form distorted CsBr12 cuboctahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra, corners with eight equivalent Nb(2)Br6 octahedra, and edges with two equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-52°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Br(2), one Br(4), two equivalent Br(3), and two equivalent Br(5) atoms. In the second Nb site, Nb(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form distorted NbBr6 octahedra that share corners with four equivalent Cs(1)Br12 cuboctahedra and edges with two equivalent Nb(2)Br6 octahedra. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted trigonal planar geometry to one Cs(1) and two equivalent Nb(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the fourth Br site, Br(4) is bonded to two equivalent Cs(1) and two equivalent Nb(1) atoms to form distorted corner-sharing BrCs2Nb2 trigonal pyramids. In the fifth Br site, Br(5) is bonded in a distorted L-shaped geometry to two equivalent Cs(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_CsNb4Br11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.367
_cell_length_b   7.281
_cell_length_c   17.067
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   915.395
_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
  Cs  Cs0  1  0.500  0.490  0.250  1.0
  Cs  Cs1  1  0.500  0.510  0.750  1.0
  Nb  Nb2  1  0.000  0.119  0.638  1.0
  Nb  Nb3  1  0.206  0.000  0.500  1.0
  Nb  Nb4  1  0.794  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.881  0.362  1.0
  Nb  Nb6  1  0.000  0.881  0.138  1.0
  Nb  Nb7  1  0.794  0.000  0.500  1.0
  Nb  Nb8  1  0.000  0.119  0.862  1.0
  Nb  Nb9  1  0.206  0.000  0.000  1.0
  Br  Br10  1  0.500  0.868  0.915  1.0
  Br  Br11  1  0.000  0.785  0.588  1.0
  Br  Br12  1  0.747  0.314  0.923  1.0
  Br  Br13  1  0.253  0.314  0.923  1.0
  Br  Br14  1  0.000  0.595  0.250  1.0
  Br  Br15  1  0.764  0.011  0.250  1.0
  Br  Br16  1  0.253  0.686  0.077  1.0
  Br  Br17  1  0.747  0.686  0.423  1.0
  Br  Br18  1  0.000  0.215  0.412  1.0
  Br  Br19  1  0.253  0.314  0.577  1.0
  Br  Br20  1  0.747  0.314  0.577  1.0
  Br  Br21  1  0.000  0.405  0.750  1.0
  Br  Br22  1  0.764  0.989  0.750  1.0
  Br  Br23  1  0.500  0.868  0.585  1.0
  Br  Br24  1  0.236  0.989  0.750  1.0
  Br  Br25  1  0.000  0.215  0.088  1.0
  Br  Br26  1  0.747  0.686  0.077  1.0
  Br  Br27  1  0.253  0.686  0.423  1.0
  Br  Br28  1  0.000  0.785  0.912  1.0
  Br  Br29  1  0.236  0.011  0.250  1.0
  Br  Br30  1  0.500  0.132  0.085  1.0
  Br  Br31  1  0.500  0.132  0.415  1.0
[/CIF]
.