The compound described by ZnZrNb2O8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Zr(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share corners with four equivalent Zr(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Zn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(1), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Nb(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zr(1), one Nb(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrNb2ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.864
_cell_length_b   5.142
_cell_length_c   5.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.722
_symmetry_Int_Tables_number   1
_cell_volume   147.068
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.500  0.750  0.329  1.0
  Nb  Nb1  1  0.000  0.250  0.171  1.0
  Nb  Nb2  1  0.000  0.750  0.814  1.0
  Zn  Zn3  1  0.500  0.250  0.694  1.0
  O  O4  1  0.777  0.572  0.112  1.0
  O  O5  1  0.223  0.928  0.112  1.0
  O  O6  1  0.213  0.433  0.892  1.0
  O  O7  1  0.787  0.067  0.892  1.0
  O  O8  1  0.740  0.091  0.374  1.0
  O  O9  1  0.260  0.409  0.374  1.0
  O  O10  1  0.266  0.905  0.618  1.0
  O  O11  1  0.734  0.595  0.618  1.0
[/CIF]
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The compound described by ZnZrNb2O8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Zr(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share corners with four equivalent Zr(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Zn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(1), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Nb(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zr(1), one Nb(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrNb2ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.864
_cell_length_b   5.142
_cell_length_c   5.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.722
_symmetry_Int_Tables_number   1
_cell_volume   147.068
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.500  0.750  0.329  1.0
  Nb  Nb1  1  0.000  0.250  0.171  1.0
  Nb  Nb2  1  0.000  0.750  0.814  1.0
  Zn  Zn3  1  0.500  0.250  0.694  1.0
  O  O4  1  0.777  0.572  0.112  1.0
  O  O5  1  0.223  0.928  0.112  1.0
  O  O6  1  0.213  0.433  0.892  1.0
  O  O7  1  0.787  0.067  0.892  1.0
  O  O8  1  0.740  0.091  0.374  1.0
  O  O9  1  0.260  0.409  0.374  1.0
  O  O10  1  0.266  0.905  0.618  1.0
  O  O11  1  0.734  0.595  0.618  1.0
[/CIF]
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