The material structure described by CuZn(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Zn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu(1), one Zn(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_ZnCu(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.902
_cell_length_b   6.902
_cell_length_c   5.294
_cell_angle_alpha   73.765
_cell_angle_beta   73.765
_cell_angle_gamma   86.500
_symmetry_Int_Tables_number   1
_cell_volume   232.461
_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  0.762  0.238  0.750  1.0
  Zn  Zn1  1  0.238  0.762  0.250  1.0
  Cu  Cu2  1  0.892  0.108  0.250  1.0
  Cu  Cu3  1  0.108  0.892  0.750  1.0
  Si  Si4  1  0.383  0.212  0.246  1.0
  Si  Si5  1  0.788  0.617  0.254  1.0
  Si  Si6  1  0.212  0.383  0.746  1.0
  Si  Si7  1  0.617  0.788  0.754  1.0
  O  O8  1  0.375  0.316  0.493  1.0
  O  O9  1  0.684  0.625  0.007  1.0
  O  O10  1  0.625  0.684  0.507  1.0
  O  O11  1  0.316  0.375  0.993  1.0
  O  O12  1  0.611  0.143  0.127  1.0
  O  O13  1  0.857  0.389  0.373  1.0
  O  O14  1  0.389  0.857  0.873  1.0
  O  O15  1  0.143  0.611  0.627  1.0
  O  O16  1  0.026  0.212  0.869  1.0
  O  O17  1  0.788  0.974  0.631  1.0
  O  O18  1  0.212  0.026  0.369  1.0
  O  O19  1  0.974  0.788  0.131  1.0
[/CIF]
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The material structure described by CuZn(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Zn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu(1), one Zn(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_ZnCu(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.902
_cell_length_b   6.902
_cell_length_c   5.294
_cell_angle_alpha   73.765
_cell_angle_beta   73.765
_cell_angle_gamma   86.500
_symmetry_Int_Tables_number   1
_cell_volume   232.461
_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  0.762  0.238  0.750  1.0
  Zn  Zn1  1  0.238  0.762  0.250  1.0
  Cu  Cu2  1  0.892  0.108  0.250  1.0
  Cu  Cu3  1  0.108  0.892  0.750  1.0
  Si  Si4  1  0.383  0.212  0.246  1.0
  Si  Si5  1  0.788  0.617  0.254  1.0
  Si  Si6  1  0.212  0.383  0.746  1.0
  Si  Si7  1  0.617  0.788  0.754  1.0
  O  O8  1  0.375  0.316  0.493  1.0
  O  O9  1  0.684  0.625  0.007  1.0
  O  O10  1  0.625  0.684  0.507  1.0
  O  O11  1  0.316  0.375  0.993  1.0
  O  O12  1  0.611  0.143  0.127  1.0
  O  O13  1  0.857  0.389  0.373  1.0
  O  O14  1  0.389  0.857  0.873  1.0
  O  O15  1  0.143  0.611  0.627  1.0
  O  O16  1  0.026  0.212  0.869  1.0
  O  O17  1  0.788  0.974  0.631  1.0
  O  O18  1  0.212  0.026  0.369  1.0
  O  O19  1  0.974  0.788  0.131  1.0
[/CIF]
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