The material described by NiZnSiO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Zn(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ni(1), two equivalent Zn(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnSiNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.264
_cell_length_c   7.046
_cell_angle_alpha   73.664
_cell_angle_beta   73.664
_cell_angle_gamma   102.421
_symmetry_Int_Tables_number   1
_cell_volume   170.377
_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  0.832  0.168  0.750  1.0
  Zn  Zn1  1  0.168  0.832  0.250  1.0
  Si  Si2  1  0.181  0.819  0.750  1.0
  Si  Si3  1  0.819  0.181  0.250  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.391  0.812  0.881  1.0
  O  O7  1  0.188  0.609  0.619  1.0
  O  O8  1  0.609  0.188  0.119  1.0
  O  O9  1  0.812  0.391  0.381  1.0
  O  O10  1  0.776  0.855  0.404  1.0
  O  O11  1  0.145  0.224  0.096  1.0
  O  O12  1  0.224  0.145  0.596  1.0
  O  O13  1  0.855  0.776  0.904  1.0
  O  O14  1  0.412  0.588  0.250  1.0
  O  O15  1  0.588  0.412  0.750  1.0
[/CIF]
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The material described by NiZnSiO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Zn(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ni(1), two equivalent Zn(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnSiNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.264
_cell_length_c   7.046
_cell_angle_alpha   73.664
_cell_angle_beta   73.664
_cell_angle_gamma   102.421
_symmetry_Int_Tables_number   1
_cell_volume   170.377
_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  0.832  0.168  0.750  1.0
  Zn  Zn1  1  0.168  0.832  0.250  1.0
  Si  Si2  1  0.181  0.819  0.750  1.0
  Si  Si3  1  0.819  0.181  0.250  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.391  0.812  0.881  1.0
  O  O7  1  0.188  0.609  0.619  1.0
  O  O8  1  0.609  0.188  0.119  1.0
  O  O9  1  0.812  0.391  0.381  1.0
  O  O10  1  0.776  0.855  0.404  1.0
  O  O11  1  0.145  0.224  0.096  1.0
  O  O12  1  0.224  0.145  0.596  1.0
  O  O13  1  0.855  0.776  0.904  1.0
  O  O14  1  0.412  0.588  0.250  1.0
  O  O15  1  0.588  0.412  0.750  1.0
[/CIF]
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