The material described by Zn(NiO2)4 crystallizes in the monoclinic Cm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Zn(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-55°. In the second Ni site, Ni(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-55°. In the third Ni site, Ni(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the fourth Ni site, Ni(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 51-55°. Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ni(4) and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded to one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form distorted OZnNi3 trigonal pyramids that share corners with two equivalent O(4)ZnNi3 trigonal pyramids, edges with two equivalent O(7)Zn2Ni3 square pyramids, and edges with two equivalent O(6)Zn2Ni3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ni(4) and two equivalent Ni(1) atoms. In the sixth O site, O(6) is bonded to one Ni(3), two equivalent Ni(2), and two equivalent Zn(1) atoms to form distorted OZn2Ni3 trigonal bipyramids that share corners with two equivalent O(7)Zn2Ni3 square pyramids,  an edgeedge with one O(7)Zn2Ni3 square pyramid, edges with two equivalent O(6)Zn2Ni3 trigonal bipyramids, and edges with two equivalent O(4)ZnNi3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ni(1), two equivalent Ni(4), and two equivalent Zn(1) atoms to form OZn2Ni3 square pyramids that share corners with two equivalent O(6)Zn2Ni3 trigonal bipyramids, edges with two equivalent O(7)Zn2Ni3 square pyramids,  an edgeedge with one O(6)Zn2Ni3 trigonal bipyramid, and edges with two equivalent O(4)ZnNi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ni(2) and two equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Zn(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.934
_cell_length_b   6.934
_cell_length_c   9.243
_cell_angle_alpha   49.853
_cell_angle_beta   49.853
_cell_angle_gamma   24.258
_symmetry_Int_Tables_number   1
_cell_volume   137.253
_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
  Zn  Zn0  1  0.651  0.651  0.819  1.0
  Ni  Ni1  1  0.364  0.364  0.443  1.0
  Ni  Ni2  1  0.855  0.855  0.794  1.0
  Ni  Ni3  1  0.161  0.161  0.161  1.0
  Ni  Ni4  1  0.650  0.650  0.505  1.0
  O  O5  1  0.143  0.143  0.380  1.0
  O  O6  1  0.546  0.546  0.234  1.0
  O  O7  1  0.470  0.470  0.718  1.0
  O  O8  1  0.868  0.868  0.571  1.0
  O  O9  1  0.840  0.840  0.332  1.0
  O  O10  1  0.204  0.204  0.913  1.0
  O  O11  1  0.171  0.171  0.642  1.0
  O  O12  1  0.783  0.783  0.059  1.0
[/CIF]
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The material described by Zn(NiO2)4 crystallizes in the monoclinic Cm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Zn(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-55°. In the second Ni site, Ni(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-55°. In the third Ni site, Ni(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the fourth Ni site, Ni(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 51-55°. Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ni(4) and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded to one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form distorted OZnNi3 trigonal pyramids that share corners with two equivalent O(4)ZnNi3 trigonal pyramids, edges with two equivalent O(7)Zn2Ni3 square pyramids, and edges with two equivalent O(6)Zn2Ni3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ni(4) and two equivalent Ni(1) atoms. In the sixth O site, O(6) is bonded to one Ni(3), two equivalent Ni(2), and two equivalent Zn(1) atoms to form distorted OZn2Ni3 trigonal bipyramids that share corners with two equivalent O(7)Zn2Ni3 square pyramids,  an edgeedge with one O(7)Zn2Ni3 square pyramid, edges with two equivalent O(6)Zn2Ni3 trigonal bipyramids, and edges with two equivalent O(4)ZnNi3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ni(1), two equivalent Ni(4), and two equivalent Zn(1) atoms to form OZn2Ni3 square pyramids that share corners with two equivalent O(6)Zn2Ni3 trigonal bipyramids, edges with two equivalent O(7)Zn2Ni3 square pyramids,  an edgeedge with one O(6)Zn2Ni3 trigonal bipyramid, and edges with two equivalent O(4)ZnNi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ni(2) and two equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Zn(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.934
_cell_length_b   6.934
_cell_length_c   9.243
_cell_angle_alpha   49.853
_cell_angle_beta   49.853
_cell_angle_gamma   24.258
_symmetry_Int_Tables_number   1
_cell_volume   137.253
_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
  Zn  Zn0  1  0.651  0.651  0.819  1.0
  Ni  Ni1  1  0.364  0.364  0.443  1.0
  Ni  Ni2  1  0.855  0.855  0.794  1.0
  Ni  Ni3  1  0.161  0.161  0.161  1.0
  Ni  Ni4  1  0.650  0.650  0.505  1.0
  O  O5  1  0.143  0.143  0.380  1.0
  O  O6  1  0.546  0.546  0.234  1.0
  O  O7  1  0.470  0.470  0.718  1.0
  O  O8  1  0.868  0.868  0.571  1.0
  O  O9  1  0.840  0.840  0.332  1.0
  O  O10  1  0.204  0.204  0.913  1.0
  O  O11  1  0.171  0.171  0.642  1.0
  O  O12  1  0.783  0.783  0.059  1.0
[/CIF]
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