The material described by NaCeCuTe4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to four equivalent Cu(1), four equivalent Te(1), and four equivalent Te(2) atoms to form a mixture of edge, corner, and face-sharing NaCu4Te8 cuboctahedra. Ce(1) is bonded in a 9-coordinate geometry to four equivalent Te(1) and five equivalent Te(3) atoms. Cu(1) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ce(1), and four equivalent Te(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Cu(1) atoms. In the third Te site, Te(3) is bonded to five equivalent Ce(1) atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. is represented by the CIF card [CIF]
data_NaCeCuTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.473
_cell_length_b   4.473
_cell_length_c   19.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.222
_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
  Na  Na0  1  0.000  0.500  0.126  1.0
  Na  Na1  1  0.500  0.000  0.874  1.0
  Ce  Ce2  1  0.000  0.500  0.608  1.0
  Ce  Ce3  1  0.500  0.000  0.392  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Te  Te6  1  0.000  0.000  0.268  1.0
  Te  Te7  1  0.500  0.500  0.732  1.0
  Te  Te8  1  0.000  0.500  0.922  1.0
  Te  Te9  1  0.500  0.000  0.078  1.0
  Te  Te10  1  0.000  0.000  0.732  1.0
  Te  Te11  1  0.500  0.500  0.268  1.0
  Te  Te12  1  0.000  0.500  0.439  1.0
  Te  Te13  1  0.500  0.000  0.561  1.0
[/CIF]
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The material described by NaCeCuTe4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to four equivalent Cu(1), four equivalent Te(1), and four equivalent Te(2) atoms to form a mixture of edge, corner, and face-sharing NaCu4Te8 cuboctahedra. Ce(1) is bonded in a 9-coordinate geometry to four equivalent Te(1) and five equivalent Te(3) atoms. Cu(1) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ce(1), and four equivalent Te(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Cu(1) atoms. In the third Te site, Te(3) is bonded to five equivalent Ce(1) atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. is represented by the CIF card [CIF]
data_NaCeCuTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.473
_cell_length_b   4.473
_cell_length_c   19.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.222
_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
  Na  Na0  1  0.000  0.500  0.126  1.0
  Na  Na1  1  0.500  0.000  0.874  1.0
  Ce  Ce2  1  0.000  0.500  0.608  1.0
  Ce  Ce3  1  0.500  0.000  0.392  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Te  Te6  1  0.000  0.000  0.268  1.0
  Te  Te7  1  0.500  0.500  0.732  1.0
  Te  Te8  1  0.000  0.500  0.922  1.0
  Te  Te9  1  0.500  0.000  0.078  1.0
  Te  Te10  1  0.000  0.000  0.732  1.0
  Te  Te11  1  0.500  0.500  0.268  1.0
  Te  Te12  1  0.000  0.500  0.439  1.0
  Te  Te13  1  0.500  0.000  0.561  1.0
[/CIF]
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