The material described by Ta2NiZn2O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TaO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted TaO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Ni(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted see-saw-like geometry to one O(5), one O(7), and two equivalent O(8) atoms. In the second Zn site, Zn(2) is bonded in a distorted see-saw-like geometry to one O(6), one O(8), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(2) and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Zn(2) atom. In the seventh O site, O(7) is bonded to one Ta(2), one Zn(1), and two equivalent Zn(2) atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ta(1), one Zn(2), and two equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2Zn2NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.916
_cell_length_c   10.059
_cell_angle_alpha   72.946
_cell_angle_beta   89.746
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   300.012
_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
  Ni  Ni0  1  0.748  0.640  1.000  1.0
  Ni  Ni1  1  0.248  0.363  1.000  1.0
  O  O2  1  0.070  0.050  0.136  1.0
  O  O3  1  0.426  0.186  0.864  1.0
  O  O4  1  0.926  0.951  0.864  1.0
  O  O5  1  0.570  0.817  0.136  1.0
  O  O6  1  0.584  0.321  0.115  1.0
  O  O7  1  0.912  0.435  0.885  1.0
  O  O8  1  0.412  0.682  0.884  1.0
  O  O9  1  0.084  0.567  0.115  1.0
  O  O10  1  0.430  0.928  0.353  1.0
  O  O11  1  0.065  0.279  0.647  1.0
  O  O12  1  0.930  0.723  0.353  1.0
  O  O13  1  0.565  0.075  0.647  1.0
  O  O14  1  0.356  0.458  0.386  1.0
  O  O15  1  0.139  0.842  0.614  1.0
  O  O16  1  0.640  0.545  0.614  1.0
  O  O17  1  0.857  0.160  0.386  1.0
  Ta  Ta18  1  0.731  0.046  0.227  1.0
  Ta  Ta19  1  0.765  0.272  0.773  1.0
  Ta  Ta20  1  0.264  0.956  0.773  1.0
  Ta  Ta21  1  0.231  0.731  0.227  1.0
  Zn  Zn22  1  0.768  0.873  0.564  1.0
  Zn  Zn23  1  0.728  0.438  0.436  1.0
  Zn  Zn24  1  0.228  0.129  0.436  1.0
  Zn  Zn25  1  0.268  0.564  0.565  1.0
[/CIF]
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The material described by Ta2NiZn2O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TaO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted TaO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Ni(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted see-saw-like geometry to one O(5), one O(7), and two equivalent O(8) atoms. In the second Zn site, Zn(2) is bonded in a distorted see-saw-like geometry to one O(6), one O(8), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(2) and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Zn(2) atom. In the seventh O site, O(7) is bonded to one Ta(2), one Zn(1), and two equivalent Zn(2) atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ta(1), one Zn(2), and two equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2Zn2NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.916
_cell_length_c   10.059
_cell_angle_alpha   72.946
_cell_angle_beta   89.746
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   300.012
_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
  Ni  Ni0  1  0.748  0.640  1.000  1.0
  Ni  Ni1  1  0.248  0.363  1.000  1.0
  O  O2  1  0.070  0.050  0.136  1.0
  O  O3  1  0.426  0.186  0.864  1.0
  O  O4  1  0.926  0.951  0.864  1.0
  O  O5  1  0.570  0.817  0.136  1.0
  O  O6  1  0.584  0.321  0.115  1.0
  O  O7  1  0.912  0.435  0.885  1.0
  O  O8  1  0.412  0.682  0.884  1.0
  O  O9  1  0.084  0.567  0.115  1.0
  O  O10  1  0.430  0.928  0.353  1.0
  O  O11  1  0.065  0.279  0.647  1.0
  O  O12  1  0.930  0.723  0.353  1.0
  O  O13  1  0.565  0.075  0.647  1.0
  O  O14  1  0.356  0.458  0.386  1.0
  O  O15  1  0.139  0.842  0.614  1.0
  O  O16  1  0.640  0.545  0.614  1.0
  O  O17  1  0.857  0.160  0.386  1.0
  Ta  Ta18  1  0.731  0.046  0.227  1.0
  Ta  Ta19  1  0.765  0.272  0.773  1.0
  Ta  Ta20  1  0.264  0.956  0.773  1.0
  Ta  Ta21  1  0.231  0.731  0.227  1.0
  Zn  Zn22  1  0.768  0.873  0.564  1.0
  Zn  Zn23  1  0.728  0.438  0.436  1.0
  Zn  Zn24  1  0.228  0.129  0.436  1.0
  Zn  Zn25  1  0.268  0.564  0.565  1.0
[/CIF]
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