The material described by NaCuZrTe3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Te(2), two equivalent Te(3), and three equivalent Te(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Te(3), and three equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Na(1) and three equivalent Zr(1) atoms to form edge-sharing TeNa2Zr3 trigonal bipyramids. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Zr(1), and three equivalent Cu(1) atoms. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaZrCuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.097
_cell_length_b   11.069
_cell_length_c   14.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   664.794
_cell_formula_units_Z   4
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  0.250  0.051  0.227  1.0
  Na  Na1  1  0.750  0.949  0.773  1.0
  Na  Na2  1  0.750  0.551  0.273  1.0
  Na  Na3  1  0.250  0.449  0.727  1.0
  Zr  Zr4  1  0.250  0.317  0.009  1.0
  Zr  Zr5  1  0.750  0.683  0.991  1.0
  Zr  Zr6  1  0.750  0.817  0.491  1.0
  Zr  Zr7  1  0.250  0.183  0.509  1.0
  Cu  Cu8  1  0.250  0.591  0.494  1.0
  Cu  Cu9  1  0.750  0.409  0.506  1.0
  Cu  Cu10  1  0.750  0.091  0.006  1.0
  Cu  Cu11  1  0.250  0.909  0.994  1.0
  Te  Te12  1  0.250  0.562  0.103  1.0
  Te  Te13  1  0.750  0.438  0.897  1.0
  Te  Te14  1  0.750  0.062  0.397  1.0
  Te  Te15  1  0.250  0.938  0.603  1.0
  Te  Te16  1  0.250  0.386  0.394  1.0
  Te  Te17  1  0.750  0.614  0.606  1.0
  Te  Te18  1  0.750  0.886  0.106  1.0
  Te  Te19  1  0.250  0.114  0.894  1.0
  Te  Te20  1  0.250  0.750  0.361  1.0
  Te  Te21  1  0.750  0.250  0.639  1.0
  Te  Te22  1  0.750  0.250  0.139  1.0
  Te  Te23  1  0.250  0.750  0.861  1.0
[/CIF]
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The material described by NaCuZrTe3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Te(2), two equivalent Te(3), and three equivalent Te(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Te(3), and three equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Na(1) and three equivalent Zr(1) atoms to form edge-sharing TeNa2Zr3 trigonal bipyramids. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Zr(1), and three equivalent Cu(1) atoms. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaZrCuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.097
_cell_length_b   11.069
_cell_length_c   14.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   664.794
_cell_formula_units_Z   4
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  0.250  0.051  0.227  1.0
  Na  Na1  1  0.750  0.949  0.773  1.0
  Na  Na2  1  0.750  0.551  0.273  1.0
  Na  Na3  1  0.250  0.449  0.727  1.0
  Zr  Zr4  1  0.250  0.317  0.009  1.0
  Zr  Zr5  1  0.750  0.683  0.991  1.0
  Zr  Zr6  1  0.750  0.817  0.491  1.0
  Zr  Zr7  1  0.250  0.183  0.509  1.0
  Cu  Cu8  1  0.250  0.591  0.494  1.0
  Cu  Cu9  1  0.750  0.409  0.506  1.0
  Cu  Cu10  1  0.750  0.091  0.006  1.0
  Cu  Cu11  1  0.250  0.909  0.994  1.0
  Te  Te12  1  0.250  0.562  0.103  1.0
  Te  Te13  1  0.750  0.438  0.897  1.0
  Te  Te14  1  0.750  0.062  0.397  1.0
  Te  Te15  1  0.250  0.938  0.603  1.0
  Te  Te16  1  0.250  0.386  0.394  1.0
  Te  Te17  1  0.750  0.614  0.606  1.0
  Te  Te18  1  0.750  0.886  0.106  1.0
  Te  Te19  1  0.250  0.114  0.894  1.0
  Te  Te20  1  0.250  0.750  0.361  1.0
  Te  Te21  1  0.750  0.250  0.639  1.0
  Te  Te22  1  0.750  0.250  0.139  1.0
  Te  Te23  1  0.250  0.750  0.861  1.0
[/CIF]
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