The material described by CuZn2SbO6 crystallizes in the monoclinic P2_1/m space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-81°. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cu(1), one Zn(1), one Zn(2), and one Sb(1) atom. In the third O site, O(3) is bonded to one Zn(1), one Zn(2), and two equivalent Sb(1) atoms to form OZn2Sb2 tetrahedra that share corners with two equivalent O(3)Zn2Sb2 tetrahedra and corners with two equivalent O(4)Zn2Cu2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one Zn(1), and one Zn(2) atom to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent O(3)Zn2Sb2 tetrahedra and corners with two equivalent O(4)Zn2Cu2 trigonal pyramids. is represented by the CIF card [CIF]
data_Zn2CuSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.529
_cell_length_b   5.391
_cell_length_c   5.458
_cell_angle_alpha   81.083
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.856
_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
  Zn  Zn0  1  0.250  0.563  0.469  1.0
  Zn  Zn1  1  0.750  0.437  0.531  1.0
  Zn  Zn2  1  0.250  0.017  0.938  1.0
  Zn  Zn3  1  0.750  0.983  0.062  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.500  0.000  1.0
  Sb  Sb7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.558  0.676  0.654  1.0
  O  O9  1  0.926  0.204  0.858  1.0
  O  O10  1  0.058  0.324  0.346  1.0
  O  O11  1  0.426  0.796  0.142  1.0
  O  O12  1  0.574  0.204  0.858  1.0
  O  O13  1  0.074  0.796  0.142  1.0
  O  O14  1  0.750  0.595  0.125  1.0
  O  O15  1  0.942  0.676  0.654  1.0
  O  O16  1  0.250  0.914  0.593  1.0
  O  O17  1  0.442  0.324  0.346  1.0
  O  O18  1  0.250  0.405  0.875  1.0
  O  O19  1  0.750  0.086  0.407  1.0
[/CIF]
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The material described by CuZn2SbO6 crystallizes in the monoclinic P2_1/m space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-81°. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cu(1), one Zn(1), one Zn(2), and one Sb(1) atom. In the third O site, O(3) is bonded to one Zn(1), one Zn(2), and two equivalent Sb(1) atoms to form OZn2Sb2 tetrahedra that share corners with two equivalent O(3)Zn2Sb2 tetrahedra and corners with two equivalent O(4)Zn2Cu2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one Zn(1), and one Zn(2) atom to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent O(3)Zn2Sb2 tetrahedra and corners with two equivalent O(4)Zn2Cu2 trigonal pyramids. is represented by the CIF card [CIF]
data_Zn2CuSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.529
_cell_length_b   5.391
_cell_length_c   5.458
_cell_angle_alpha   81.083
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.856
_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
  Zn  Zn0  1  0.250  0.563  0.469  1.0
  Zn  Zn1  1  0.750  0.437  0.531  1.0
  Zn  Zn2  1  0.250  0.017  0.938  1.0
  Zn  Zn3  1  0.750  0.983  0.062  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.500  0.000  1.0
  Sb  Sb7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.558  0.676  0.654  1.0
  O  O9  1  0.926  0.204  0.858  1.0
  O  O10  1  0.058  0.324  0.346  1.0
  O  O11  1  0.426  0.796  0.142  1.0
  O  O12  1  0.574  0.204  0.858  1.0
  O  O13  1  0.074  0.796  0.142  1.0
  O  O14  1  0.750  0.595  0.125  1.0
  O  O15  1  0.942  0.676  0.654  1.0
  O  O16  1  0.250  0.914  0.593  1.0
  O  O17  1  0.442  0.324  0.346  1.0
  O  O18  1  0.250  0.405  0.875  1.0
  O  O19  1  0.750  0.086  0.407  1.0
[/CIF]
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