The compound described by Cs2NbCuSe4 crystallizes in the orthorhombic Fddd space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Nb(1) is bonded to four equivalent Se(1) atoms to form NbSe4 tetrahedra that share edges with two equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share edges with two equivalent Nb(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Nb(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cs2NbCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.033
_cell_length_b   13.360
_cell_length_c   8.030
_cell_angle_alpha   85.459
_cell_angle_beta   62.367
_cell_angle_gamma   32.174
_symmetry_Int_Tables_number   1
_cell_volume   568.609
_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  0.572  0.572  0.928  1.0
  Cs  Cs1  1  0.928  0.928  0.572  1.0
  Cs  Cs2  1  0.678  0.678  0.322  1.0
  Cs  Cs3  1  0.322  0.322  0.678  1.0
  Nb  Nb4  1  0.500  0.500  0.500  1.0
  Nb  Nb5  1  0.750  0.750  0.750  1.0
  Cu  Cu6  1  0.250  0.250  0.250  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.214  0.892  0.599  1.0
  Se  Se9  1  0.295  0.599  0.892  1.0
  Se  Se10  1  0.599  0.295  0.214  1.0
  Se  Se11  1  0.892  0.214  0.295  1.0
  Se  Se12  1  0.651  0.955  0.036  1.0
  Se  Se13  1  0.358  0.036  0.955  1.0
  Se  Se14  1  0.955  0.651  0.358  1.0
  Se  Se15  1  0.036  0.358  0.651  1.0
[/CIF]
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The compound described by Cs2NbCuSe4 crystallizes in the orthorhombic Fddd space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Nb(1) is bonded to four equivalent Se(1) atoms to form NbSe4 tetrahedra that share edges with two equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share edges with two equivalent Nb(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Nb(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cs2NbCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.033
_cell_length_b   13.360
_cell_length_c   8.030
_cell_angle_alpha   85.459
_cell_angle_beta   62.367
_cell_angle_gamma   32.174
_symmetry_Int_Tables_number   1
_cell_volume   568.609
_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  0.572  0.572  0.928  1.0
  Cs  Cs1  1  0.928  0.928  0.572  1.0
  Cs  Cs2  1  0.678  0.678  0.322  1.0
  Cs  Cs3  1  0.322  0.322  0.678  1.0
  Nb  Nb4  1  0.500  0.500  0.500  1.0
  Nb  Nb5  1  0.750  0.750  0.750  1.0
  Cu  Cu6  1  0.250  0.250  0.250  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.214  0.892  0.599  1.0
  Se  Se9  1  0.295  0.599  0.892  1.0
  Se  Se10  1  0.599  0.295  0.214  1.0
  Se  Se11  1  0.892  0.214  0.295  1.0
  Se  Se12  1  0.651  0.955  0.036  1.0
  Se  Se13  1  0.358  0.036  0.955  1.0
  Se  Se14  1  0.955  0.651  0.358  1.0
  Se  Se15  1  0.036  0.358  0.651  1.0
[/CIF]
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