The material described by K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Te(2), two equivalent Te(1), and three equivalent Te(3) atoms. Zr(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form face-sharing ZrTe6 octahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing TeK4Zr2 pentagonal pyramids. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), and two equivalent Zr(1) atoms. In the third Te site, Te(3) is bonded in a 7-coordinate geometry to two equivalent K(1), three equivalent K(2), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2ZrTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.271
_cell_length_b   7.047
_cell_length_c   9.229
_cell_angle_alpha   73.970
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   892.096
_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
  K  K0  1  0.962  0.664  0.656  1.0
  K  K1  1  0.462  0.836  0.344  1.0
  K  K2  1  0.038  0.336  0.344  1.0
  K  K3  1  0.538  0.164  0.656  1.0
  K  K4  1  0.863  0.060  0.897  1.0
  K  K5  1  0.363  0.440  0.103  1.0
  K  K6  1  0.137  0.940  0.103  1.0
  K  K7  1  0.637  0.560  0.897  1.0
  Zr  Zr8  1  0.750  0.692  0.293  1.0
  Zr  Zr9  1  0.250  0.808  0.707  1.0
  Zr  Zr10  1  0.250  0.308  0.707  1.0
  Zr  Zr11  1  0.750  0.192  0.293  1.0
  Te  Te12  1  0.915  0.927  0.275  1.0
  Te  Te13  1  0.415  0.573  0.725  1.0
  Te  Te14  1  0.085  0.073  0.725  1.0
  Te  Te15  1  0.585  0.427  0.275  1.0
  Te  Te16  1  0.813  0.335  0.535  1.0
  Te  Te17  1  0.313  0.165  0.465  1.0
  Te  Te18  1  0.187  0.665  0.465  1.0
  Te  Te19  1  0.687  0.835  0.535  1.0
  Te  Te20  1  0.849  0.499  0.078  1.0
  Te  Te21  1  0.349  0.001  0.922  1.0
  Te  Te22  1  0.151  0.501  0.922  1.0
  Te  Te23  1  0.651  0.999  0.078  1.0
[/CIF]
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The material described by K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Te(2), two equivalent Te(1), and three equivalent Te(3) atoms. Zr(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form face-sharing ZrTe6 octahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing TeK4Zr2 pentagonal pyramids. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), and two equivalent Zr(1) atoms. In the third Te site, Te(3) is bonded in a 7-coordinate geometry to two equivalent K(1), three equivalent K(2), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2ZrTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.271
_cell_length_b   7.047
_cell_length_c   9.229
_cell_angle_alpha   73.970
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   892.096
_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
  K  K0  1  0.962  0.664  0.656  1.0
  K  K1  1  0.462  0.836  0.344  1.0
  K  K2  1  0.038  0.336  0.344  1.0
  K  K3  1  0.538  0.164  0.656  1.0
  K  K4  1  0.863  0.060  0.897  1.0
  K  K5  1  0.363  0.440  0.103  1.0
  K  K6  1  0.137  0.940  0.103  1.0
  K  K7  1  0.637  0.560  0.897  1.0
  Zr  Zr8  1  0.750  0.692  0.293  1.0
  Zr  Zr9  1  0.250  0.808  0.707  1.0
  Zr  Zr10  1  0.250  0.308  0.707  1.0
  Zr  Zr11  1  0.750  0.192  0.293  1.0
  Te  Te12  1  0.915  0.927  0.275  1.0
  Te  Te13  1  0.415  0.573  0.725  1.0
  Te  Te14  1  0.085  0.073  0.725  1.0
  Te  Te15  1  0.585  0.427  0.275  1.0
  Te  Te16  1  0.813  0.335  0.535  1.0
  Te  Te17  1  0.313  0.165  0.465  1.0
  Te  Te18  1  0.187  0.665  0.465  1.0
  Te  Te19  1  0.687  0.835  0.535  1.0
  Te  Te20  1  0.849  0.499  0.078  1.0
  Te  Te21  1  0.349  0.001  0.922  1.0
  Te  Te22  1  0.151  0.501  0.922  1.0
  Te  Te23  1  0.651  0.999  0.078  1.0
[/CIF]
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