The crystal structure described by CsY2CuTe4 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(1), two equivalent Te(8), two equivalent Te(9), and three equivalent Te(11) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Te(12), one Te(4), two equivalent Te(2), two equivalent Te(5), and two equivalent Te(7) atoms. In the third Cs site, Cs(3) is bonded in a 9-coordinate geometry to one Te(10), two equivalent Te(2), two equivalent Te(3), two equivalent Te(5), and two equivalent Te(6) atoms. There are seven inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Te(10) and four equivalent Te(3) atoms to form YTe6 octahedra that share corners with two equivalent Y(4)Te6 octahedra, edges with two equivalent Y(1)Te6 octahedra, and edges with four equivalent Y(5)CuTe6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second Y site, Y(2) is bonded to two equivalent Te(4) and four equivalent Te(5) atoms to form edge-sharing YTe6 octahedra. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one Cu(2), one Te(6), one Te(7), two equivalent Te(4), and two equivalent Te(8) atoms. In the fourth Y site, Y(4) is bonded to one Te(10), one Te(8), two equivalent Te(11), and two equivalent Te(6) atoms to form YTe6 octahedra that share  a cornercorner with one Y(1)Te6 octahedra, edges with two equivalent Y(4)Te6 octahedra, and edges with two equivalent Y(5)CuTe6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the fifth Y site, Y(5) is bonded to one Cu(1), one Te(11), one Te(3), two equivalent Te(1), and two equivalent Te(10) atoms to form distorted YCuTe6 pentagonal bipyramids that share edges with two equivalent Y(6)Cu2Te6 octahedra, edges with two equivalent Y(1)Te6 octahedra, edges with two equivalent Y(4)Te6 octahedra, and edges with two equivalent Y(5)CuTe6 pentagonal bipyramids. In the sixth Y site, Y(6) is bonded to two equivalent Cu(1), one Te(1), one Te(12), two equivalent Te(2), and two equivalent Te(9) atoms to form distorted YCu2Te6 octahedra that share  a cornercorner with one Y(7)CuTe6 pentagonal bipyramid, edges with two equivalent Y(5)CuTe6 pentagonal bipyramids, edges with two equivalent Y(7)CuTe6 pentagonal bipyramids, and faces with two equivalent Y(6)Cu2Te6 octahedra. In the seventh Y site, Y(7) is bonded to one Cu(3), one Te(9), two equivalent Te(7), and three equivalent Te(12) atoms to form distorted YCuTe6 pentagonal bipyramids that share  a cornercorner with one Y(6)Cu2Te6 octahedra,  a cornercorner with one Te(8)Cs2Y3Cu octahedra, edges with two equivalent Y(6)Cu2Te6 octahedra, and edges with four equivalent Y(7)CuTe6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 5-10°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one Y(5), two equivalent Y(6), one Te(2), one Te(3), and two equivalent Te(1) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Y(3), one Te(5), one Te(6), and two equivalent Te(4) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one Y(7), one Te(8), one Te(9), and two equivalent Te(7) atoms. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Cs(1), one Y(6), two equivalent Y(5), and two equivalent Cu(1) atoms. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), two equivalent Y(6), and one Cu(1) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(3), one Y(5), two equivalent Y(1), and one Cu(1) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to one Cs(2), one Y(2), two equivalent Y(3), and two equivalent Cu(2) atoms. In the fifth Te site, Te(5) is bonded in a 7-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), two equivalent Y(2), and one Cu(2) atom. In the sixth Te site, Te(6) is bonded in a 6-coordinate geometry to two equivalent Cs(3), one Y(3), two equivalent Y(4), and one Cu(2) atom. In the seventh Te site, Te(7) is bonded in a 7-coordinate geometry to two equivalent Cs(2), one Y(3), two equivalent Y(7), and two equivalent Cu(3) atoms. In the eighth Te site, Te(8) is bonded to two equivalent Cs(1), one Y(4), two equivalent Y(3), and one Cu(3) atom to form distorted TeCs2Y3Cu octahedra that share corners with two equivalent Te(11)Cs3Y3 octahedra,  a cornercorner with one Y(7)CuTe6 pentagonal bipyramid,  a cornercorner with one Te(10)CsY4 trigonal bipyramid, edges with two equivalent Te(8)Cs2Y3Cu octahedra, and edges with three equivalent Te(11)Cs3Y3 octahedra. The corner-sharing octahedral tilt angles are 17°. In the ninth Te site, Te(9) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Y(7), two equivalent Y(6), and one Cu(3) atom. In the tenth Te site, Te(10) is bonded to one Cs(3), one Y(1), one Y(4), and two equivalent Y(5) atoms to form distorted TeCsY4 trigonal bipyramids that share  a cornercorner with one Te(8)Cs2Y3Cu octahedra, corners with three equivalent Te(10)CsY4 trigonal bipyramids, and edges with two equivalent Te(11)Cs3Y3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the eleventh Te site, Te(11) is bonded to three equivalent Cs(1), one Y(5), and two equivalent Y(4) atoms to form distorted TeCs3Y3 octahedra that share corners with two equivalent Te(8)Cs2Y3Cu octahedra, edges with three equivalent Te(8)Cs2Y3Cu octahedra, edges with four equivalent Te(11)Cs3Y3 octahedra, and edges with two equivalent Te(10)CsY4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. In the twelfth Te site, Te(12) is bonded to one Cs(2), one Y(6), and three equivalent Y(7) atoms to form a mixture of corner and edge-sharing TeCsY4 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsY2CuTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.896
_cell_length_b   18.896
_cell_length_c   21.038
_cell_angle_alpha   72.154
_cell_angle_beta   72.154
_cell_angle_gamma   13.812
_symmetry_Int_Tables_number   1
_cell_volume   1705.660
_cell_formula_units_Z   6
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  0.239  0.239  0.885  1.0
  Cs  Cs1  1  0.761  0.761  0.115  1.0
  Cs  Cs2  1  0.111  0.111  0.548  1.0
  Cs  Cs3  1  0.889  0.889  0.452  1.0
  Cs  Cs4  1  0.017  0.017  0.752  1.0
  Cs  Cs5  1  0.983  0.983  0.248  1.0
  Y  Y6  1  0.000  0.000  0.000  1.0
  Y  Y7  1  0.000  0.000  0.500  1.0
  Y  Y8  1  0.369  0.369  0.690  1.0
  Y  Y9  1  0.631  0.631  0.310  1.0
  Y  Y10  1  0.122  0.122  0.138  1.0
  Y  Y11  1  0.878  0.878  0.862  1.0
  Y  Y12  1  0.398  0.398  0.026  1.0
  Y  Y13  1  0.602  0.602  0.974  1.0
  Y  Y14  1  0.167  0.167  0.721  1.0
  Y  Y15  1  0.833  0.833  0.279  1.0
  Y  Y16  1  0.241  0.241  0.417  1.0
  Y  Y17  1  0.759  0.759  0.583  1.0
  Cu  Cu18  1  0.391  0.391  0.173  1.0
  Cu  Cu19  1  0.609  0.609  0.827  1.0
  Cu  Cu20  1  0.452  0.452  0.640  1.0
  Cu  Cu21  1  0.548  0.548  0.360  1.0
  Cu  Cu22  1  0.201  0.201  0.320  1.0
  Cu  Cu23  1  0.799  0.799  0.680  1.0
  Te  Te24  1  0.140  0.140  0.870  1.0
  Te  Te25  1  0.860  0.860  0.130  1.0
  Te  Te26  1  0.383  0.383  0.298  1.0
  Te  Te27  1  0.617  0.617  0.702  1.0
  Te  Te28  1  0.461  0.461  0.095  1.0
  Te  Te29  1  0.539  0.539  0.905  1.0
  Te  Te30  1  0.080  0.080  0.395  1.0
  Te  Te31  1  0.920  0.920  0.605  1.0
  Te  Te32  1  0.477  0.477  0.419  1.0
  Te  Te33  1  0.523  0.523  0.581  1.0
  Te  Te34  1  0.424  0.424  0.774  1.0
  Te  Te35  1  0.576  0.576  0.226  1.0
  Te  Te36  1  0.318  0.318  0.600  1.0
  Te  Te37  1  0.682  0.682  0.400  1.0
  Te  Te38  1  0.176  0.176  0.219  1.0
  Te  Te39  1  0.824  0.824  0.781  1.0
  Te  Te40  1  0.276  0.276  0.268  1.0
  Te  Te41  1  0.724  0.724  0.732  1.0
  Te  Te42  1  0.062  0.062  0.065  1.0
  Te  Te43  1  0.938  0.938  0.935  1.0
  Te  Te44  1  0.336  0.336  0.959  1.0
  Te  Te45  1  0.664  0.664  0.041  1.0
  Te  Te46  1  0.208  0.208  0.568  1.0
  Te  Te47  1  0.792  0.792  0.432  1.0
[/CIF]
.
The crystal structure described by CsY2CuTe4 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(1), two equivalent Te(8), two equivalent Te(9), and three equivalent Te(11) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Te(12), one Te(4), two equivalent Te(2), two equivalent Te(5), and two equivalent Te(7) atoms. In the third Cs site, Cs(3) is bonded in a 9-coordinate geometry to one Te(10), two equivalent Te(2), two equivalent Te(3), two equivalent Te(5), and two equivalent Te(6) atoms. There are seven inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Te(10) and four equivalent Te(3) atoms to form YTe6 octahedra that share corners with two equivalent Y(4)Te6 octahedra, edges with two equivalent Y(1)Te6 octahedra, and edges with four equivalent Y(5)CuTe6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second Y site, Y(2) is bonded to two equivalent Te(4) and four equivalent Te(5) atoms to form edge-sharing YTe6 octahedra. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one Cu(2), one Te(6), one Te(7), two equivalent Te(4), and two equivalent Te(8) atoms. In the fourth Y site, Y(4) is bonded to one Te(10), one Te(8), two equivalent Te(11), and two equivalent Te(6) atoms to form YTe6 octahedra that share  a cornercorner with one Y(1)Te6 octahedra, edges with two equivalent Y(4)Te6 octahedra, and edges with two equivalent Y(5)CuTe6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the fifth Y site, Y(5) is bonded to one Cu(1), one Te(11), one Te(3), two equivalent Te(1), and two equivalent Te(10) atoms to form distorted YCuTe6 pentagonal bipyramids that share edges with two equivalent Y(6)Cu2Te6 octahedra, edges with two equivalent Y(1)Te6 octahedra, edges with two equivalent Y(4)Te6 octahedra, and edges with two equivalent Y(5)CuTe6 pentagonal bipyramids. In the sixth Y site, Y(6) is bonded to two equivalent Cu(1), one Te(1), one Te(12), two equivalent Te(2), and two equivalent Te(9) atoms to form distorted YCu2Te6 octahedra that share  a cornercorner with one Y(7)CuTe6 pentagonal bipyramid, edges with two equivalent Y(5)CuTe6 pentagonal bipyramids, edges with two equivalent Y(7)CuTe6 pentagonal bipyramids, and faces with two equivalent Y(6)Cu2Te6 octahedra. In the seventh Y site, Y(7) is bonded to one Cu(3), one Te(9), two equivalent Te(7), and three equivalent Te(12) atoms to form distorted YCuTe6 pentagonal bipyramids that share  a cornercorner with one Y(6)Cu2Te6 octahedra,  a cornercorner with one Te(8)Cs2Y3Cu octahedra, edges with two equivalent Y(6)Cu2Te6 octahedra, and edges with four equivalent Y(7)CuTe6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 5-10°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one Y(5), two equivalent Y(6), one Te(2), one Te(3), and two equivalent Te(1) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Y(3), one Te(5), one Te(6), and two equivalent Te(4) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one Y(7), one Te(8), one Te(9), and two equivalent Te(7) atoms. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Cs(1), one Y(6), two equivalent Y(5), and two equivalent Cu(1) atoms. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), two equivalent Y(6), and one Cu(1) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(3), one Y(5), two equivalent Y(1), and one Cu(1) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to one Cs(2), one Y(2), two equivalent Y(3), and two equivalent Cu(2) atoms. In the fifth Te site, Te(5) is bonded in a 7-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), two equivalent Y(2), and one Cu(2) atom. In the sixth Te site, Te(6) is bonded in a 6-coordinate geometry to two equivalent Cs(3), one Y(3), two equivalent Y(4), and one Cu(2) atom. In the seventh Te site, Te(7) is bonded in a 7-coordinate geometry to two equivalent Cs(2), one Y(3), two equivalent Y(7), and two equivalent Cu(3) atoms. In the eighth Te site, Te(8) is bonded to two equivalent Cs(1), one Y(4), two equivalent Y(3), and one Cu(3) atom to form distorted TeCs2Y3Cu octahedra that share corners with two equivalent Te(11)Cs3Y3 octahedra,  a cornercorner with one Y(7)CuTe6 pentagonal bipyramid,  a cornercorner with one Te(10)CsY4 trigonal bipyramid, edges with two equivalent Te(8)Cs2Y3Cu octahedra, and edges with three equivalent Te(11)Cs3Y3 octahedra. The corner-sharing octahedral tilt angles are 17°. In the ninth Te site, Te(9) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Y(7), two equivalent Y(6), and one Cu(3) atom. In the tenth Te site, Te(10) is bonded to one Cs(3), one Y(1), one Y(4), and two equivalent Y(5) atoms to form distorted TeCsY4 trigonal bipyramids that share  a cornercorner with one Te(8)Cs2Y3Cu octahedra, corners with three equivalent Te(10)CsY4 trigonal bipyramids, and edges with two equivalent Te(11)Cs3Y3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the eleventh Te site, Te(11) is bonded to three equivalent Cs(1), one Y(5), and two equivalent Y(4) atoms to form distorted TeCs3Y3 octahedra that share corners with two equivalent Te(8)Cs2Y3Cu octahedra, edges with three equivalent Te(8)Cs2Y3Cu octahedra, edges with four equivalent Te(11)Cs3Y3 octahedra, and edges with two equivalent Te(10)CsY4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. In the twelfth Te site, Te(12) is bonded to one Cs(2), one Y(6), and three equivalent Y(7) atoms to form a mixture of corner and edge-sharing TeCsY4 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsY2CuTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.896
_cell_length_b   18.896
_cell_length_c   21.038
_cell_angle_alpha   72.154
_cell_angle_beta   72.154
_cell_angle_gamma   13.812
_symmetry_Int_Tables_number   1
_cell_volume   1705.660
_cell_formula_units_Z   6
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  0.239  0.239  0.885  1.0
  Cs  Cs1  1  0.761  0.761  0.115  1.0
  Cs  Cs2  1  0.111  0.111  0.548  1.0
  Cs  Cs3  1  0.889  0.889  0.452  1.0
  Cs  Cs4  1  0.017  0.017  0.752  1.0
  Cs  Cs5  1  0.983  0.983  0.248  1.0
  Y  Y6  1  0.000  0.000  0.000  1.0
  Y  Y7  1  0.000  0.000  0.500  1.0
  Y  Y8  1  0.369  0.369  0.690  1.0
  Y  Y9  1  0.631  0.631  0.310  1.0
  Y  Y10  1  0.122  0.122  0.138  1.0
  Y  Y11  1  0.878  0.878  0.862  1.0
  Y  Y12  1  0.398  0.398  0.026  1.0
  Y  Y13  1  0.602  0.602  0.974  1.0
  Y  Y14  1  0.167  0.167  0.721  1.0
  Y  Y15  1  0.833  0.833  0.279  1.0
  Y  Y16  1  0.241  0.241  0.417  1.0
  Y  Y17  1  0.759  0.759  0.583  1.0
  Cu  Cu18  1  0.391  0.391  0.173  1.0
  Cu  Cu19  1  0.609  0.609  0.827  1.0
  Cu  Cu20  1  0.452  0.452  0.640  1.0
  Cu  Cu21  1  0.548  0.548  0.360  1.0
  Cu  Cu22  1  0.201  0.201  0.320  1.0
  Cu  Cu23  1  0.799  0.799  0.680  1.0
  Te  Te24  1  0.140  0.140  0.870  1.0
  Te  Te25  1  0.860  0.860  0.130  1.0
  Te  Te26  1  0.383  0.383  0.298  1.0
  Te  Te27  1  0.617  0.617  0.702  1.0
  Te  Te28  1  0.461  0.461  0.095  1.0
  Te  Te29  1  0.539  0.539  0.905  1.0
  Te  Te30  1  0.080  0.080  0.395  1.0
  Te  Te31  1  0.920  0.920  0.605  1.0
  Te  Te32  1  0.477  0.477  0.419  1.0
  Te  Te33  1  0.523  0.523  0.581  1.0
  Te  Te34  1  0.424  0.424  0.774  1.0
  Te  Te35  1  0.576  0.576  0.226  1.0
  Te  Te36  1  0.318  0.318  0.600  1.0
  Te  Te37  1  0.682  0.682  0.400  1.0
  Te  Te38  1  0.176  0.176  0.219  1.0
  Te  Te39  1  0.824  0.824  0.781  1.0
  Te  Te40  1  0.276  0.276  0.268  1.0
  Te  Te41  1  0.724  0.724  0.732  1.0
  Te  Te42  1  0.062  0.062  0.065  1.0
  Te  Te43  1  0.938  0.938  0.935  1.0
  Te  Te44  1  0.336  0.336  0.959  1.0
  Te  Te45  1  0.664  0.664  0.041  1.0
  Te  Te46  1  0.208  0.208  0.568  1.0
  Te  Te47  1  0.792  0.792  0.432  1.0
[/CIF]
.